3-アミノベンゾトリフルオリド

3-(Trifluoromethyl)aniline

HCID 7375CAS 98-16-8

基本情報

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
161.04523385

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)benzenamineBenzenamine, 3-(trifluoromethyl)-m-Aminobenzal fluorideM-(TRIFLUOROMETHYL)ANILINEUSAF MA-41-Amino-3-(trifluoromethyl)benzeneDTXSID9024512
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
m-Amino-alpha,alpha,alpha-trifluorotolueneZ1RWM538YNm-Toluidine, alpha,alpha,alpha-trifluoro-NSC-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

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

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

化学的性質

化学的特性Clear light yellow liquid

安全と法規制

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.

Status: Active Update: 18-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13933

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

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

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)]:

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).
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.

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