ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

3-アミノベンゾトリフルオリド

3-(Trifluoromethyl)aniline

HCID 7375
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要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
部分構造検索類似構造を探す

基本情報

CAS
98-16-8
標準SMILES
Nc1cccc(C(F)(F)F)c1
InChIKey
VIUDTWATMPPKEL-UHFFFAOYSA-N
分子式
C7H6F3N
平均分子量
161.12 g/mol
単同位体質量
161.04523368

概要

3-trifluoromethylaniline appears as a colorless liquid with a fishlike odor. Insoluble in water and denser than water. Toxic by ingestion and inhalation. Used to make dyes and pharmaceuticals.

名称と識別子

優先名称
3-(Trifluoromethyl)aniline
IUPAC
3-(trifluoromethyl)aniline
現地名
3-アミノベンゾトリフルオリド
英語名
3-Aminobenzotrifluoride
分子式
C7H6F3N
分子量
161.12

名称と別名

3-(Trifluoromethyl)aniline98-16-83-Aminobenzotrifluoridem-Aminobenzotrifluoride3-Trifluoromethylaniline3-(Trifluoromethyl)benzenaminem-Aminobenzal fluorideBenzenamine, 3-(trifluoromethyl)-M-(TRIFLUOROMETHYL)ANILINEUSAF MA-41-Amino-3-(trifluoromethyl)benzenem-Amino-alpha,alpha,alpha-trifluorotoluene
名称をさらに表示
3-アミノベンゾトリフルオリド3-(トリフルオロメチル)フェニルアミン3-(トリフルオロメチル)ベンゼンアミン3-(トリフルオロメチル)アニリンα,α,α-トリフルオロ-m-トルイジンm-アミノベンゾトリフルオリドm-トリフルオロメチルアニリンm-アミノベンザールフルオリド3-トリフルオロメチルアニリンm-アミノ-α,α,α-トリフルオロトルエン1-アミノ-3-(トリフルオロメチル)ベンゼン3-トリフルオロメチルベンゼンアミン1-(トリフルオロメチル)-3-アミノベンゼン3-トリフルオメチルアニリンm-アミノベンゾトリフルオライドmアミノベンゾトリフルオリドmアミノベンゾトリフルオライドM-(トリフルオロメチル)アニリン3-アミノベンゾトリフルオロリドMETA-AMINOBENZOTRIFLUORIDE3-trifluoromethyl3-(trifluoromethyl)3-aminotrifluorotoluene3-Aminobenzotrifluoride 98%DK9593-ABTFusafma-4
DTXSID9024512m-Toluidine, alpha,alpha,alpha-trifluoro-Z1RWM538YNNSC-4540Toluene, 3-amino-alpha,alpha,alpha-trifluoro-DTXCID504512RefChem:92749202-643-4

データベース識別子

CAS
98-16-8
PubChem CID
7375
DTXSID
DTXSID9024512
ChEMBL
CHEMBL1162293
UNII
Z1RWM538YN
EC Number
202-643-4
Nikkaji
J54.405A

物性

構造計算による物性

XLogP
2.3
極性表面積
26 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
0
重原子数
11
形式電荷
0
複雑度
132

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Amines, Aromatic

Flammable agents - 2nd degree

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesPesticide degradation product
LogP2.29
OdorFish-like
Density · 2 件

1.303 at 59.9 °F (EPA, 1998) - Denser than water; will sink

1.303 @25 °C

Color/FormCOLORLESS TO YELLOW OILY LIQ
Solubility · 2 件

Slightly soluble (NTP, 1992)

SLIGHTLY SOL IN WATER; SOL IN ALC, ETHER

Flash Point185 °F (NTP, 1992)
Boiling Point · 3 件

369.5 °F at 764 mmHg (EPA, 1998)

187.5 °C @ 764 MM HG

189 °C @760 [mm Hg]

Melting Point · 2 件

37 °F (EPA, 1998)

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 · 4 件

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 6 件

Chemical: Benzenamine, 3-(trifluoromethyl)-

Commission Regulation (EC) No 33/2008

SP - indicates a substance that is identified in a proposed Significant New Use Rule.

REACH registered substance: α,α,α-trifluoro-m-toluidine (EC: 202-643-4)

3-Aminobenzotrifluoride: 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 LabelPoison
Fire Hazards · 2 件

This material may burn but does not ignite readily. Cylinder may explode in heat of fire. When heated to decomposition, it emits very toxic fumes of fluorides and nitrogen oxides. (EPA, 1998)

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 件

Contact may cause burns to skin and eyes. May be poisonous if inhaled, swallowed or absorbed through the skin. (EPA, 1998)

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

Hazards Summary · 1 件

化学と産業

用途と製造

Uses · 3 件

Used as intermediate for phenothiazine derivatives, herbicides, antihypertensives, and diuretics; [HSDB] Used to make dyes; [CAMEO]

INT IN MFR OF PHENOTHIAZINE DERIV.

CHEM INT FOR HERBICIDES (EG, FLUOMETRON & NORFLURAZON), ANTIHYPERTENSIVES & DIURETICS.

U.S. Imports · 2 件

(1977) 1.01X10+7 G (PRINCPL CUSTMS DISTS)

(1979) 2.94X10+8 G (PRINCPL CUSTMS DISTS)

U.S. Production · 2 件

(1978) PROBABLY GREATER THAN 2.27X10+6 G

(1979) PROBABLY GREATER THAN 2.27X10+6 G

Consumption PatternsESSENTIALLY 100% AS A CHEM INT
Methods of ManufacturingNITRATION OF BENZOTRIFLUORIDE TO 3-NITROBENZOTRIFLUORIDE FOLLOWED BY HYDROGENATION
Formulations/PreparationsGRADE: TECHNICAL (88% MIN); PURIFIED (98% MIN).
General Manufacturing InformationBenzenamine, 3-(trifluoromethyl)-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

用途除草剤のフルオメツロンの合成における中間体である。トリフルオロトルエンのニトロ化および還元により3-(トリフルオロメチル)アニリンを得る。その後、尿素基に変換されフルオメツロンとなる。

一般的な説明A colorless liquid with a fishlike odor. Insoluble in water and denser than water. Toxic by ingestion and inhalation. Used to make dyes and pharmaceuticals.

上流・下流製品情報

上流原料

3-ニトロベンゾトリフルオリド

関連反応

588 件
反応記録を作成
HRID 2155 の反応式
HRID 2155反応物としてuspto-grants-1998_03
HRID 2429 の反応式
HRID 2429反応物としてuspto-grants-1998_03
HRID 2934 の反応式
HRID 2934反応物としてuspto-grants-1998_03
HRID 3720 の反応式
HRID 3720反応物としてuspto-grants-1998_03
HRID 4180 の反応式
HRID 4180反応物としてuspto-grants-1988_02
HRID 5317 の反応式
HRID 5317反応物としてuspto-grants-1993_09
HRID 6425 の反応式
HRID 6425反応物としてuspto-grants-1993_09
HRID 9901 の反応式
HRID 9901反応物としてuspto-grants-2006_08
1 / 74 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要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
その他の操作
ノートを作成反応を作成見積依頼を出す

3 °C

Vapor Density5.56 (EPA, 1998) - Heavier than air; will sink (Relative to Air)

物理化学的性質

融点
5 °C · 5 °C
沸点
187 °C · 187 °C(lit.)
比重(密度)
1.29 g/mL · 1.29 g/mL at 25 °C(lit.)
蒸気圧
0.3 mm · 0.3 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.480(lit.)
闪点
185 °F · 185 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
5 g/L · 5g/L(20℃)
外見
液体
酸解離定数(Pka)
3.49 · 3.49(at 25℃)
比重
1.29 · 1.290
色
クリアライトイエロー
水溶解度
5 g/L · 5g/L(20℃)
BRN
387672 · 387672
Henry's Law Constant
3.9 · 3.9×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI
1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKey
VIUDTWATMPPKEL-UHFFFAOYSA-N
SMILES
Nc1cccc(c1)C(F)(F)F
LogP
2.09 · 2.09-2.16 at 25-30℃ and pH5.9
表面張力
64.5 mN/m · 64.5mN/m at 1g/L and 22.2℃
CAS データベース
98 · 98-16-8(CAS DataBase Reference)
NISTの化学物質情報
3 · Benzenamine, 3-(trifluoromethyl)-(98-16-8)
EPAの化学物質情報
m-(Trifluoromethyl)aniline (98-16-8)

化学的性質

化学的特性Clear light yellow liquid

A moderate eye irritant; In lethal-dose feeding studies, causes methemoglobinemia, somnolence, and fatty liver degeneration; [RTECS] A corrosive chemical that could cause chemical pneumonitis after inhalation; Methemoglobinemia reported in animal experiments; Monitor liver and kidney function after significant exposure; [HSDB] May burn skin and eyes; [CAMEO] An irritant; Can be absorbed through skin; [MSDSonline]

DOT ID and Guide2948 153
Reactive GroupFluorinated Organic Compounds
Reactivity Profile · 1 件

3-TRIFLUOROMETHYLANILINE is a trifluoromethyl- and amine-substituted aromatic compound. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

DOT Emergency Guidelines · 5 件

/GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.

/GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Health: TOXIC; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.

/GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ 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 in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.

/GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.

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

DOT Hazard Classification · 4 件

3-Trifluoromethylaniline

UN2948

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG II: the degree of danger presented by the material is medium

Air and Water ReactionsInsoluble in water.
CERCLA Reportable Quantities · 1 件

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Benzenamine, 3-(trifluoromethyl)- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 lbs.

安全と保護具

Fire Fighting · 1 件

Wear positive pressure breathing apparatus and special protective clothing. Move container from fire area if you can do so without risk. Fight fire from maximum distance. Dike fire control water for later disposal; do not scatter the material.

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.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

Note: No information on specific clinical effects of exposure was available.

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting Procedures · 1 件

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Keep run off water out of sewers and water sources.

Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Preventive Measures · 2 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. Do not use water.

Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. Do not handle broken packages unless wearing appropriate personnal protective equipment.

Isolation and Evacuation · 2 件

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Immediate precautionary measure

Protective Action Criteria (PAC) · 3 件

0.40 [mg/m3]

4.4 [mg/m3]

19 [mg/m3]

Personal Protective Equipment (PPE) · 2 件

For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)

Wear positive pressure self contained breathing apparatus. ... Wear appropriate chemical protective clothing.

Emergency Response Planning GuidelinesSmall Fire

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Non-Human Toxicity ExcerptsWHEN ADDED TO FOOD OF LARVAL & IMAGO DROSOPHILA, M-TRIFLUOROMETHYLANILINE INCR INCIDENCE OF DOMINANT LETHAL MUTATIONS AMONG OFFSPRING & INCR PERCENTAGE OF UNFERTILIZED EGGS.
Toxicity DataLC50 (rat) = 440 mg/m3/4h
USGS Health-Based Screening Levels for Evaluating Water-Quality · 4 件

3-Trifluoromethylaniline

Pesticide degradation product

Also see CASRN 2164172

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

法規制情報

CERCLA Reportable Quantities · 1 件

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Benzenamine, 3-(trifluoromethyl)- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 lbs.

安全データ

wgk
2
tsca
TSCA listed
rtecs
XU9180000
ridadr
UN 2948
hs_code
29214300
risk_code
36/37/38-33-23-21/22-26-24-22-20/21/22
化審法
(3)-223
消防法
危-4-3-III
hazard_code
Xi,T,T+,Xn
hazard_note
Toxic/Irritant
safety_code
26-36-45-36/37/39-28A
hazard_class
6.1
packing_group
II
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2
ストレージクラス
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
有毒物質データの
98-16-8(Hazardous Substances Data)
ベンゾトリフルオリド
トルエン
硝酸
Inter-trifluoromethylnitrobenzene
鉄粉
硫酸水素

下流製品

1-(α,α,α-トリフルオロ-m-トリル)ピペラジン7-(トリフルオロメチル)キノリン3-ブロモベンゾトリフルオリド7-(トリフルオロメチル)キノリン-4-オール1,1-ジメチル-3-[3-(トリフルオロメチル)フェニル]尿素フルタミド1-[3-(トリフルオロメチル)フェニル]-3-クロロ-4-(クロロメチル)ピロリジン-2-オンベンドロフルメチアジド4-ヒドロキシ-7-(トリフルオロメチル)キノリン-3-カルボン酸4-クロロ-7-(トリフルオロメチル)キノリンイソシアン酸3-(トリフルオロメチル)フェニル2-ニトロ-5-(トリフルオロメチル)アニリンフルフェナム酸4-アミノベンゾトリフルオリド4-ヒドロキシ-7-(トリフルオロメチル)-3-キノリンカルボン酸エチル7-(トリフルオロメチル)-4-キノリンチオール5-アミノ-2-シアノベンゾトリフルオリド[1,1'-Biphenyl]-2-amine, 5-(trifluoromethyl)-2,4-ジブロモ-5-(トリフルオロメチル)アニリン3-アミノ-4-ブロモベンゾトリフルオリド