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메타-(트라이플루오로메틸)아닐린

3-(Trifluoromethyl)aniline

HCID 7375
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
98-16-8
표준 SMILES
Nc1cccc(C(F)(F)F)c1
InChIKey
VIUDTWATMPPKEL-UHFFFAOYSA-N
분자식
C7H6F3N
평균 분자량
161.12 g/mol
단동위원소 질량
161.04523368

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)benzenaminem-Aminobenzal fluorideBenzenamine, 3-(trifluoromethyl)-M-(TRIFLUOROMETHYL)ANILINEUSAF MA-41-Amino-3-(trifluoromethyl)benzenem-Amino-alpha,alpha,alpha-trifluorotoluene
이름 더 보기
m-아미노벤조트라이플루오라이드m-아미노벤조트라이플루오라이드(m-아미노벤조트리플루오르화)m-아미노벤조트리플루오라이드메타-(트라이플루오로메틸)아닐린3-아미노벤조트리플루오라이드META-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

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
형식 전하
0
복잡도
132

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

Color/FormCOLORLESS TO YELLOW OILY LIQ
Solubility · 2건

Slightly soluble (NTP, 1992)

SLIGHTLY SOL IN WATER; SOL IN ALC, ETHER

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

369.5 °F at 764 mmHg (EPA, 1998)

187.5 °C @ 764 MM HG

189 °C @760 [mm Hg]

Melting Point · 2건

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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.

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 · 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

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).
General Manufacturing InformationBenzenamine, 3-(trifluoromethyl)-: ACTIVE

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.

상·하류 제품 정보

상류 원료

3-니트로벤조트리플로라이드벤조트리플루오라이드

관련 반응

588건
반응 기록 만들기
HRID 2155 반응식
HRID 2155반응물로uspto-grants-1998_03
HRID 2429 반응식
HRID 2429반응물로uspto-grants-1998_03
HRID 2934 반응식
HRID 2934반응물로uspto-grants-1998_03
HRID 3720 반응식
HRID 3720반응물로uspto-grants-1998_03
HRID 4180 반응식
HRID 4180반응물로uspto-grants-1988_02
HRID 5317 반응식
HRID 5317반응물로uspto-grants-1993_09
HRID 6425 반응식
HRID 6425반응물로uspto-grants-1993_09
HRID 9901 반응식
HRID 9901반응물로uspto-grants-2006_08
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37 °F (EPA, 1998)

3 °C

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

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
저장 조건
30 °C · Store below +30°C.
용해도
5 g/L · 5g/L(20°C)
물리적 상태
액체
산도 계수 (pKa)
3.49 · 3.49(at 25℃)
Specific Gravity
1.29 · 1.290
색상
맑은 연한 노란색
수용성
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
표면장력
64.5 mN/m · 64.5mN/m at 1g/L and 22.2℃
NIST
3 · Benzenamine, 3-(trifluoromethyl)-(98-16-8)
EPA
m-(Trifluoromethyl)aniline (98-16-8)

화학적 성질

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 · 1건

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 · 5건

/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 · 4건

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 · 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 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)]:
Preventive Measures · 2건

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 · 2건

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

Immediate precautionary measure

Protective Action Criteria (PAC) · 3건

0.40 [mg/m3]

4.4 [mg/m3]

19 [mg/m3]

Personal Protective Equipment (PPE) · 2건

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

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
hazard_code
Xi,T,T+,Xn
safety_code
26-36-45-36/37/39-28A
포장분류
II
위험 등급
6.1
기존화학 물질
KE-34251
위험 참고 사항
Toxic/Irritant
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
유해 물질 데이터
98-16-8(Hazardous Substances Data)
톨루엔
질산
Inter-trifluoromethylnitrobenzene
철분
황산

하류 제품

N-(3-트리플루오로메틸페닐)피페라진7-(트리플루오로메틸)퀴놀린3-브로모벤조트리플루오르화물4-히드록시-7-(트리플루오로메틸)퀴놀린플루오메튜론플루타마이드Fluorochloridone벤드로플루메티아자이드4-히드록시-7-트리플루오로메틸-3-퀴놀린카르복시산4-Chloro-7-(trifluoromethyl)quinoline3-(Trifluoromethyl)phenyl isocyanate3-Amino-4-nitrobenzitrifluoride플루페나믹 산4-아미노벤조트리플로라이드Ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate7-Trifluoromethyl-4-quinolinethiol4- 아미노 -2- (트리 플루오로 메틸) 벤조 니트릴[1,1'-Biphenyl]-2-amine, 5-(trifluoromethyl)-2,4-디브로모-5-(트리플루오로메틸)아닐린2-Bromo-5-(trifluoromethyl)aniline