메타-(트라이플루오로메틸)아닐린

3-(Trifluoromethyl)aniline

HCID 7375CAS 98-16-8

기본 정보

표준 SMILES
Nc1cccc(C(F)(F)F)c1
InChIKey
VIUDTWATMPPKEL-UHFFFAOYSA-N
분자식
C7H6F3N
평균 분자량
161.12 g/mol
단동위원소 질량
161.04523385

개요

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.

이름 및 식별자

우선 이름
3-(Trifluoromethyl)aniline
IUPAC
3-(trifluoromethyl)aniline
현지명
메타-(트라이플루오로메틸)아닐린
영어명
3-Aminobenzotrifluoride
분자식
C7H6F3N
분자량
161.12

이름 및 동의어

3-(Trifluoromethyl)aniline98-16-83-Aminobenzotrifluoridem-Aminobenzotrifluoride3-Trifluoromethylaniline3-(Trifluoromethyl)benzenamineBenzenamine, 3-(trifluoromethyl)-m-Aminobenzal fluorideM-(TRIFLUOROMETHYL)ANILINEUSAF MA-41-Amino-3-(trifluoromethyl)benzeneDTXSID9024512
이름 더 보기
m-아미노벤조트라이플루오라이드m-아미노벤조트라이플루오라이드(m-아미노벤조트리플루오르화)m-아미노벤조트리플루오라이드메타-(트라이플루오로메틸)아닐린3-아미노벤조트리플루오라이드META-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.3
극성 표면적
26 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
0
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Amines, Aromatic

Flammable agents - 2nd degree

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

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

1.303 @25 °C

물리화학적 성질

녹는점
5 °C · 5 °C
끓는 점
187 °C · 187 °C(lit.)
밀도
1.29 g/mL · 1.29 g/mL at 25 °C(lit.)
증기압
0.3 mm · 0.3 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.480(lit.)
인화점
185 °F · 185 °F

화학적 성질

Clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 6건

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 · 2건

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 · 2건

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 · 1건

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

안전 및 보호

Fire Fighting · 1건

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 · 2건

· 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 · 2건

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 · 1건

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)]:

독성 정보

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 · 4건

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

규제 정보

CERCLA Reportable Quantities · 1건

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.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
XU9180000
ridadr
UN 2948
HS 번호
29214300
risk_code
36/37/38-33-23-21/22-26-24-22-20/21/22

화학 및 산업

용도 및 제조

Uses · 3건

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 · 2건

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

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

U.S. Production · 2건

(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).

응용 분야

일반 설명A colorless liquid with a fishlike odor. Insoluble in water and denser than water. Toxic by ingestion and inhalation. Used to make dyes and pharmaceuticals.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南宏嘉化工有限公司15253128188; 15253128188
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

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