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ベンゾトリフルオリド

(Trifluoromethyl)benzene

HCID 7368
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基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
98-08-8
標準SMILES
FC(F)(F)c1ccccc1
InChIKey
GETTZEONDQJALK-UHFFFAOYSA-N
分子式
C7H5F3
平均分子量
146.11 g/mol
単同位体質量
146.03433465

名称と識別子

優先名称
(Trifluoromethyl)benzene
IUPAC
trifluoromethylbenzene
現地名
ベンゾトリフルオリド
英語名
Benzotrifluoride
分子式
C7H5F3
分子量
146.11

名称と別名

BENZOTRIFLUORIDE98-08-8(Trifluoromethyl)benzeneTrifluoromethylbenzenePhenylfluoroformBenzene, (trifluoromethyl)-Benzylidyne fluorideBenzenyl fluorideUSAF MA-16Toluene trifluorideomega-TrifluorotolueneUN2338
名称をさらに表示
ベンゾトリフルオリドベンジリジンフルオリドフェニルフルオロホルムベンジリジントリフルオリド3-(トリフルオロメチル)ベンゼントリフルオロメチルベンゼン1-(トリフルオロメチル)ベンゼンフェニルトリフルオロメタン4-(トリフルオロメチル)ベンゼンα,α,α-トリフルオロトルエン(トリフルオロメチル)ベンゼンベンゾトリフルオライドΑ,Α,Α‐トリフルオロトルエンΑ,Α,Α-トリフルオロトルエン ≥99%Α,Α,Α-トリフルオロトルエン 溶液α,α,α-TrifluorotolueneTRIFLUORO TOLUENEA,A,A-TRIFLUOROTOLUENEBenzotrifluoideTriflorotolueneBENZOTRIFLOURIDEBenzenyltrifluoride(TRIFLUOROMETHYL)-BENZENEBenzene,(trifluoromethyl)-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE
DTXSID2024589Toluene, alpha,alpha,alpha-trifluoro-NSC-8038DTXCID40458949R6421K89CHEBI:368101',1',1'-TRIFLUOROTOLUENEUN-2338

データベース識別子

CAS
98-08-8
PubChem CID
7368
DTXSID
DTXSID2024589
ChEMBL
CHEMBL15897
ChEBI
CHEBI:36810
UNII
49R6421K89
EC Number
202-635-0
Nikkaji
J4.734A

物性

構造計算による物性補完中

XLogP
3
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
0
重原子数
10
形式電荷
0
複雑度
99

実験および物理化学的性質

OdorAROMATIC ODOR
Density · 3 件

1.1812 at 77 °F (NTP, 1992) - Denser than water; will sink

1.1886 @ 20 °C

1.189 @ 20°C

Color/FormWATER WHITE LIQUID
Solubility · 4 件

less than 1 mg/mL at 70 °F (NTP, 1992)

SOL IN ALL PROPORTIONS IN ETHANOL, BENZENE, ETHER, ACETONE

Miscible in n-heptane, carbon tetrachloride.

Water solubility = 451.5 mg/L at 25 °C

Flash Point · 2 件

54 °F (NTP, 1992)

54 °F (12 °C) (CLOSED CUP)

Boiling Point · 3 件

208 to 210 °F at 760 mmHg (NTP, 1992)

103.46 °C

102.1 °C @760 [mm Hg]

DecompositionDecomposition may release hydrogen fluoride.
Melting Point · 4 件

-20.4 °F (NTP, 1992)

-29.05 °C

Heat of fusion at melting point = 1.3782X10+7 J/kmol

-28.95 °C

Vapor Density · 2 件

5.04 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids];H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory Information · 3 件

Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/29639;Status: Active Update: 16-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29713

Benzene, (trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:;HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. CAUTION: Ethanol (UN1170) can burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.) Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.;CAUTION: Ethanol (UN1170) can burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.);· Vapors may form explosive mixtures with air.;· Vapors may travel to source of ignition and flash back.;· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).;· Vapor explosion hazard indoors, outdoors or in sewers.;· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire.;· Runoff to sewer may create fire or explosion hazard.;· Containers may explode when heated.;· Many liquids will float on water.

化学と産業

用途と製造

Uses · 4 件

Used in organic synthesis, dielectric fluids, solvents, and vulcanizing agents; [HSDB]

IN MANUFACTURE OF SUBSTITUTED BENZOTRIFLUORIDES

CHEM INT FOR LAMPREYCIDE, 3-HYDROXY-6-NITROBENZOFLUORIDE; AGENT IN DIELECTRIC FLUIDS; CHEM INT FOR DYES, PHARMACEUTICALS, COMPD USED IN HIGH POLYMER CHEMISTRY & INT IN OTHER MISC APPLICATIONS

SOLVENT; VULCANIZING AGENT; INSECTICIDES

U.S. Imports · 2 件

(1972) 5.36X10+7 GRAMS (PRINCPL CUSTMS DISTS)

(1975) 2.8X10+8 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 2 件

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1974) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2 件

PREPARED BY ACTION OF HYDROGEN FLUORIDE ON BENZOTRICHLORIDE

...BY ACTION OF ANTIMONY TRIFLUORIDE ON BENZOTRICHLORIDE

General Manufacturing InformationBenzene, (trifluoromethyl)-: ACTIVE
応用分野 · 3 件

用途染料、高重合体の原料。

使用Benzotrifluoride is a useful alternative solvent for organic reactions currently conducted in dichloromethane and related solvents.

一般的な説明A clear colorless liquid with an aromatic odor. Flash point of 54°F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.

調製方法

純化方法Purify benzotrifluoride by repeated treatment with boiling aqueous Na2CO3 (until no test for chloride ion is obtained), dry it with K2CO3, then with P2O5, and fractionally distil it. [Beilstein 5 IV 802.]

上流・下流製品情報

関連反応

174 件
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HRID 167溶媒として750 AstraZeneca ELN dataset
HRID 168 の反応式
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HRID 8425 の反応式
HRID 8425生成物としてuspto-grants-2006_08
HRID 45194 の反応式
HRID 45194溶媒としてuspto-grants-2013_09
HRID 45837 の反応式
HRID 45837溶媒としてuspto-grants-2013_09
HRID 45857 の反応式
HRID 45857溶媒としてuspto-grants-2013_09
HRID 83575 の反応式
HRID 83575溶媒としてuspto-grants-2014_09
HRID 96708 の反応式
HRID 96708反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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5.04 (AIR=1)

Vapor Pressure · 5 件

11 mmHg at 32 °F (NTP, 1992)

38.8 [mmHg]

Vapor pressure = 11 MM HG @ 0 °C

38.83 mm Hg at 25 °C

38.83 [mm Hg] @25 °C

Refractive IndexINDEX OF REFRACTION: 1.41486 @ 13.3 °C/D
Physical Description · 2 件

Benzotrifluoride appears as a clear colorless liquid with an aromatic odor. Flash point of 54 °F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.

Liquid; [Hawley]

物理化学的性質

融点
29.05 °C · −29.05 °C (−20.29 °F; 244.10 K)
沸点
103.46 °C · 103.46 °C (218.23 °F; 376.61 K)
比重(密度)
1.19 g/mL · 1.19 g/mL at 20 °C
蒸気密度
5.04 · 5.04
蒸気圧
53 hPa · 53 hPa (25 °C)
屈折率
1.41486 · 1.41486 (13 °C)
闪点
12 °C · 12 °C (54 °F; 285 K)
貯蔵温度
30 °C · Store below +30°C.
溶解性
0.45 g/l · 0.45g/l 加水分解
外見
liquid
色
colorless
比重
1.199 · 1.199
臭い (Odor)
芳香臭
爆発限界(explosive limit)
1.4 · 1.4-9.3%(V)
水溶解度
0.1 g/100 · <0.1 g/100 mL で 21 ºC
比熱容量
1.29 J/ · Cp(liquid): 1.29 J/(g·K), at 25℃
Merck
14 · 14,1110
BRN
1906908 · 1906908
Henry's Law Constant
6 · 6.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant
39 · 39.0(20℃)
安定性
安定。とても燃えやすい。強酸化剤、強塩基、強還元剤とは相容れない。
InChI
1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey
GETTZEONDQJALK-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1
LogP
3.01 at · 3.01 at 20℃
CAS データベース
98 · 98-08-8(CAS DataBase Reference)
NISTの化学物質情報
Benzene, (trifluoromethyl)-(98-08-8)
EPAの化学物質情報
Benzotrifluoride (98-08-8)
化学的性質 · 1 件

化学的特性Benzotrifluoride is a colorless to light yellow liquid, low viscosity liquid. Its polarity is intermediate between those of dichloromethane and ethyl acetate, and it is miscible with common organic solvents and able to dissolve many organic compounds. Benzotrifluoride is used in a wide variety of reactions including radical reactions, oxidations and reductions, phase-transfer reactions, transition metal catalyzed processes andLewis acid reactions.

Health Hazards · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:;Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

· Inhalation or contact with material may irritate or burn skin and eyes.;· Fire may produce irritating, corrosive and/or toxic gases.;· Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas.;· Runoff from fire control or dilution water may cause environmental contamination.

Hazards SummaryMay cause irritation or burns to skin and eyes; [CAMEO] An irritant; Effects in high-dose animal studies include general anesthesia; [MSDSonline]
DOT ID and Guide2338 127
Reactive GroupFluorinated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity ProfileBENZOTRIFLUORIDE may react with oxidizing materials, strong bases and reducing agents. (NTP, 1992)
DOT Emergency Guidelines · 5 件

/GUIDE 127: FLAMMABLE LIQUIDS (Polar/Water-Miscible)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

/GUIDE 127: FLAMMABLE LIQUIDS (Polar/Water-Miscible)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.

/GUIDE 127: FLAMMABLE LIQUIDS (Polar/Water-Miscible)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.

/GUIDE 127: FLAMMABLE LIQUIDS (Polar/Water-Miscible)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.

For more DOT Emergency Guidelines (Complete) data for BENZOTRIFLUORIDE (8 total), please visit the HSDB record page.

DOT Hazard Classification · 5 件

Benzotrifluoride

UN2338

Class 3 Flammable and combustible liquid (49 eCFR § 173.120)

PG II: the degree of danger presented by the material is medium;For more information about the packing group assignment, please visit 49 eCFR § 173

Air and Water ReactionsHighly flammable. Insoluble in water.

安全と保護具

Fire Fighting · 1 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:;CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. CAUTION: For fire involving UN1170, UN1987 or UN3475, alcohol-resistant foam should be used. CAUTION: Ethanol (UN1170) can burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.).;SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam.;LARGE FIRE: Water spray, fog or alcohol-resistant foam. Avoid aiming straight or solid streams directly onto the product. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.;· Keep unauthorized personnel away.;· Stay upwind, uphill and/or upstream.;· Ventilate closed spaces before entering, but only if properly trained and equipped.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.;· All equipment used when handling the product must be grounded.;· Do not touch or walk through spilled material.;· Stop leak if you can do it without risk.;· Prevent entry into waterways, sewers, basements or confined areas.;· A vapor-suppressing foam may be used to reduce vapors.;· Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers.;· Use clean, non-sparking tools to collect absorbed material.;Large Spill;· Dike far ahead of liquid spill for later disposal.;· Water spray may reduce vapor, but may not prevent ignition in closed spaces.

First Aid · 2 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. Corrosive chemicals will destroy the membranes of the mouth, throat, and esophagus and volatile chemicals have a high risk of being aspirated into the victim's lungs during vomiting. Thus, the risk of increasing the medical problems by inducing vomiting of a volatile corrosive chemical is very high. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

General First Aid:;· Call 911 or emergency medical service.;· Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination.;· Move victim to fresh air if it can be done safely.;· Administer oxygen if breathing is difficult.;· If victim is not breathing:;-- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance.;-- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped with a one-way valve or other device).;-- If no pulse detected or no respiratory medical device available, provide continuous compressions. Conduct a pulse check every two minutes or monitor for any signs of spontaneous respirations.;· Remove and isolate contaminated clothing and shoes.;· For minor skin contact, avoid spreading material on unaffected skin.;· In case of contact with substance, remove immediately by flushing skin or eyes with running water for at least 20 minutes.;· For severe burns, immediate medical attention is required.;· Effects of exposure (inhalation, ingestion, or skin contact) to substance may be delayed.;· Keep victim calm and warm.;· Keep victim under observation.;· For further assistance, contact your local Poison Control Center.;· Note: Basic Life Support (BLS) and Advanced Life Support (ALS) should be done by trained professionals.;Specific First Aid:;· Wash skin with soap and water.

Firefighting HazardsVapors are heavier than air and may travel to a source of ignition and flash back.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).;· Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.
Fire Fighting Procedures · 2 件

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use foam, dry chemical, or carbon dioxide. Keep run-off water out of sewers and water sources.

Use water spray, dry chemical, foam, or carbon dioxide. Water may be ineffective. Approach fire from upwind to avoid hazardous vapors and toxic decomposition products. Use water spray to keep fire-exposed containers cool.

Storage Conditions · 2 件

Store in a cool, dry, well-ventilated location. Inside storage should be in a standard flammable liquids storage warehouse, room, or cabinet. Separate from oxidizing materials.

...ACID & ACID FUME SENSITIVE MATERIALS...ARE MATERIALS WHICH REACT WITH ACID & ACID FUMES TO EVOLVE HEAT, HYDROGEN, & FLAMMABLE &/OR EXPLOSIVE GASES...THEREFORE...ACIDS SHOULD NOT BE STORED...CLOSE...TO /BENZOTRIFLUORIDE/.

Nonfire Spill Response · 1 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.;LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Preventive Measures · 3 件

If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to knock-down vapors.

Personnel protection: Avoid breathing vapors. Keep upwind. ... Do not handle broken packages unless wearing appropriate personal protective equipment. If contact with the material anticipated, wear appropriate chemical protective clothing.

Evacuation: If material leaking (not on fire) consider evacuation from downwind area based on amount of material spilled, location and weather conditions.

Isolation and Evacuation · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Immediate precautionary measure;· Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;Large Spill;· Consider initial downwind evacuation for at least 300 meters (1000 feet).;Fire;· If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.

Protective Action Criteria (PAC) · 3 件

47 [mg/m3]

520 [mg/m3]

3100 [mg/m3]

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1030(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that benzotrifluoride will have low mobility in soil(SRC). Volatilization of benzotrifluoride may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 0.017 atm-cu m/mole(SRC), calculated from experimental values of vapor pressure(4) and water solubility(5), and from dry soil surfaces(SRC) based on an experimental vapor pressure of 38.83 mm Hg(4). Benzotrifluoride will not be susceptible to direct photolysis on soil surfaces based upon its lack of absorption of light at wavelengths >290 nm(6). Biodegradation of benzotriflouride will not be an important fate process in soil according to two aqueous biodegradation tests(7).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1030(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that benzotrifluoride may adsorb to suspended solids and sediment(SRC) in water. Benzotrifluoride may volatilize from water surfaces based on an estimated Henry's Law constant of 0.017 atm-cu m/mole(SRC), calculated from experimental values of vapor pressure(4) and water solubility(5). Estimated half-lives for a model river and model lake are 3.6 hours and 4.8 days, respectively(3,SRC). Experimental BCF values of 26-54 and 31-58(7) suggest that benzotrifluoride will bioconcentrate in aquatic organisms(SRC) according to a classification scheme(6). Benzotrifluoride will not be susceptible to direct photolysis on water surfaces based upon its lack of absorption of light at wavelengths >290 nm(8). Biodegradation will not be an important fate process in water based on two biodegradation tests(9).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), an experimental vapor pressure of 38.83 mm Hg at 25 °C(2,SRC) indicates that benzotrifluoride will exist in the vapor phase in the ambient atmosphere. Vapor-phase benzotrifluoride is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(3); the half-life for this reaction in air is estimated to be about 35 days(3,SRC). Vapor-phase benzotrifluoride is also degraded in the atmosphere by reaction with ozone(4); the half-life for this reaction in air is estimated to be about 6.3 years(4,SRC). Particulate-phase benzotrifluoride may be physically removed from the air by wet and dry deposition(SRC). Benzotrifluoride will not be susceptible to direct photolysis based upon its lack of absorption of light at wavelengths >290 nm(5).

Adverse EffectsNeurotoxin - Acute solvent syndrome;Dermatotoxin - Skin burns.
Effluent Concentrations · 1 件

Benzotrifluoride was detected in Bloody Run Creek water (downstream from the Hyde Park landfill) in Niagara Falls, NY at a level of 0.1-1 ppb or in sediment at a level of 0.5-2 ppm(1). Benzotrifluoride has been detected in one out of 63 industrial effluent samples taken from Ohio, West Virginia, Pennsylvania, New Jersey, New York, Louisiana, Kentucky, Delaware, and Texas at a concentration less than 10 ug/L(2).

Soil Adsorption/Mobility · 1 件

The Koc of benzotrifluoride is estimated as approximately 1030(SRC), using an experimental log Kow of 3.01(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzotrifluoride has low mobility in soil(SRC).

Human Toxicity ExcerptsTOXIC BY INHALATION.
Artificial Pollution Sources · 1 件

Benzotrifluoride's production and use in dye chemistry(1), high polymer chemistry(1), as a solvent(2), dielectric fluid(2), vulcanizing agent(2), insecticide(2), and as an intermediate for pharmaceuticals(2), may result in its release to the environment through various waste streams(SRC).

Environmental BiodegradationTwo four-week biodegradation studies using 2 mg/L sludge and benzotrifluoride concentrations of 2.4 and 11.9 mg/L gave theoretical BODs of 0%(1).
Environmental Bioconcentration · 1 件

An estimated BCF value of 110 was calculated for benzotrifluoride(SRC), using an experimental log Kow of 3.01(1) and a recommended regression-derived equation(2). Bioconcentration factors determined from a six week study in carp using 100 and 10 ug/L benzotrifluoride were 26-54 and 31-58, respectively(3). According to a classification scheme(4), these BCF values suggest that bioconcentration in aquatic organisms will be an important fate process(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for benzotrifluoride is estimated as 0.017 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 38.83 mm Hg(1), and water solubility, 451 mg/l(2). This value indicates that benzotrifluoride will volatilize rapidly from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 3.6 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4.8 days(3,SRC). Benzotrifluoride's high vapor pressure(1) and high Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil may occur(SRC).

Non-Human Toxicity ExcerptsModerate toxic by animal-experiment; effective to central nervous system.
Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of benzotrifluoride with photochemically produced hydroxyl radicals has been experimentally determined to be 4.6X10-13 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 35 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). The rate constant for the vapor-phase reaction of benzotrifluoride with ozone has been experimentally determined to be less than 5X10-21 cu cm/molecule-sec at 25 °C(2). This corresponds to an atmospheric half-life of about 6.3 years at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(2,SRC). Benzotrifluoride will not be susceptible to direct photolysis based upon its lack of absorption of light at wavelengths >290 nm(3).

Environmental Water ConcentrationsSURFACE WATER: Benzotrifluoride has been qualitatively identified in the Niagara River(1).

法規制情報

Regulatory Information · 3 件

Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/29639;Status: Active Update: 16-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29713

Benzene, (trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

安全データ

wgk
3
tsca
TSCA listed
rtecs
XT9450000
ridadr
UN 2338
毒性
LD50 orally in Rabbit: 15000 mg/kg LD50 dermal Rat > 2000 mg/kg
hs_code
29049090
risk_code
45-46-11-36/38-48/23/24/25-65-51/53-39/23/24/25-23/24/25-48/20/22-40-38-22
化審法
(3)-86
消防法
危-4-1-II
hazard_code
F,T,C,N,Xn
hazard_note
Flammable/Corrosive
safety_code
53-26-36/37-45-62-61-23-16
hazard_class
3
packing_group
II
自然発火温度
650 °C
Hazard Classifications
Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
ストレージクラス
6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
有毒物質データの
98-08-8(Hazardous Substances Data)
危険度評価(NFPA 704基準/消防庁データ)
人的[青]=0 火災[赤]=4

上流原料

塩素ベンゾトリクロリドフッ化水素酸

下流製品

2-アミノキノリンアシフルオルフェン標準品2-(2-プロペニル)シクロヘキサノン3-ニトロベンゾトリフルオリド3-ブロモベンゾトリフルオリドフェンフルラミンフルタミド1-[ジフェニル[3-(トリフルオロメチル)フェニル]メチル]-1H-1,2,4-トリアゾール(1S,6α)-3,7,7-トリメチルビシクロ[4.1.0]ヘプタ-3-エンベンドロフルメチアジドフルオキセチンN-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]ピリジン-3-カルボアミド3,4-ジクロロベンゾトリフルオリドトリフルオロ酢酸2-アミノ-5-クロロベンゾトリフルオリド4-(トリフルオロメチル)-6-アミノ-1,3-ベンゼンジスルホンアミド3-クロロベンゾトリフルオリド(3-フルオロフェニル)メタンスルホニルクロリド2,6-ジクロロ-4-(トリフルオロメチル)フェニルヒドラジン5メトキシ4’トリフルオロメチルバレロフェノン3-アミノベンゾトリフルオリド
補足説明 · 1 件

定義ChEBI: (trifluoromethyl)benzene is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.