基本情報
- 標準SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl- InChIKey
HFHAVERNVFNSHL-UHFFFAOYSA-N- 分子式
- C7H2ClF3N2O4
- 平均分子量
- 270.55 g/mol
- 単同位体質量
- 269.9655187
名称と識別子
- 優先名称
- 4-Chloro-3,5-dinitrobenzotrifluoride
- IUPAC
- 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
- 現地名
- 4-クロロ-3,5-ジニトロベンゾトリフルオリド
- 英語名
- 1,3-Dinitro-2-chloro-5-trifluoromethylbenzene
- 分子式
- C7H2ClF3N2O4
- 分子量
- 270.55
名称と別名
名称をさらに表示
データベース識別子
- CAS
393-75-9- PubChem CID
- 9809
- DTXSID
DTXSID8024781- ChEMBL
CHEMBL144530- UNII
- T97IUB50MN
- EC Number
- 206-889-3
- Nikkaji
- J29.541H
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 91.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 0
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 303
実験および物理化学的性質
Physical Description
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
Other Solid; Dry Powder
Yellow solid; [CAMEO] Yellow crystalline solid; [MSDSonline]
物理化学的性質
- 融点
- 50 · 50-55 °C (lit.)
- 沸点
- 250 °C · >250°C
- 比重(密度)
- 1.6 · 1.6
- 闪点
- 126 °C · 126°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 水:不溶
- 外見
- powder to crystal
- 色
- Light yellow to Yellow to Orange
- 水溶解度
- 水に不溶。
- BRN
- 1220937 · 1220937
- Henry's Law Constant
- 1.8 · 1.8×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
- InChIKey
- HFHAVERNVFNSHL-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(F)(F)F
- LogP
- 2.5 · 2.5
- CAS データベース
- 393 · 393-75-9(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-(393-75-9)
- EPAの化学物質情報
- 4 · 4-Chloro-3,5-dinitrobenzotrifluoride (393-75-9)
化学的性質
化学的特性yellow crystalline powder
安全と法規制
GHS分類
GHS Classification
Danger
H302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation];H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H310 (77.3%): Fatal in contact with skin [Danger Acute toxicity, dermal];H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (22%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (22%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (46.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (41.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (64.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-
Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7225;Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108
Fire Hazards
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2024)
Hazards Summary
Causes convulsions, methemoglobinemia, and ataxia in high-dose feeding studies of rats; [RTECS] Emergency treatment: Irritants; [HSDB] An irritant; May be absorbed through skin; Effects in high-dose animal studies include convulsions and methemoglobinemia; [MSDSonline]
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
安全と保護具
Fire Fighting
This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
First Aid
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. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;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. 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. Be prepared to transport the victim to a hospital if advised by a physician. 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)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;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.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;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)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.;RECOMMENDED GLOVE MATERIALS: Permeation data indicate that Viton gloves may provide protection to contact with this compound. Viton over latex gloves is recommended. However, if this chemical makes direct contact with your gloves, or if a tear, hole or puncture develops, remove them at once. (NTP, 1992)
毒性情報
法規制情報
Regulatory Information
Chemical: Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-
Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7225;Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XS9065000
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29049085
- risk_code
- 22-24-36/37/38
- 消防法
- 危-5-II
- hazard_code
- T,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-45-36-26
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 4 OralEye Irrit. 2Skin 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
- 393-75-9(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as a chemical intermediate for herbicides; [HSDB]
INTERMEDIATE IN SYNTHESIS OF HERBICIDE TRIFLURALIN
CHEM INT FOR HERBICIDES (EG, TREFLAN)
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
2023: <75,000 lb;2022: 75,000 - <500,000 lb;2021: 75,000 - <500,000 lb;2020: 75,000 - <500,000 lb
(1977) No Data
(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: ACTIVE
3,5-DINITRO-4-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE (DNCTT) IS INTERMEDIATE IN SYNTHESIS OF THE HERBICIDE TRIFLURALIN.
応用分野
用途有機合成原料。
使用4-Chloro-3,5-dinitrobenzotrifluoride is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.
一般的な説明Yellow crystals.
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