기본 정보
- 표준 SMILES
Nc1ccc(Cl)c(C(F)(F)F)c1- InChIKey
ASPDJZINBYYZRU-UHFFFAOYSA-N- 분자식
- C7H5ClF3N
- 평균 분자량
- 195.57 g/mol
- 단동위원소 질량
- 195.0062615
개요
5-amino-2-chlorobenzotrifluoride is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
이름 및 식별자
- 우선 이름
- 4-Chloro-3-(trifluoromethyl)aniline
- IUPAC
- 4-chloro-3-(trifluoromethyl)aniline
- 영어명
- 4-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine
- 분자식
- C7H5ClF3N
- 분자량
- 195.57
이름 및 동의어
4-Chloro-3-(trifluoromethyl)aniline5-Amino-2-chlorobenzotrifluoride2-Chloro-5-aminobenzotrifluorideBenzenamine, 4-chloro-3-(trifluoromethyl)-4-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine6-Chloro-3-aminobenzotrifluorideCCRIS 2815EINECS 206-277-6NSC 61405UNII-000N5814MRCHEBI:59245ASPDJZINBYYZRU-UHFFFAOYSA-
이름 더 보기
5-AMINO-2-CHLOROTRIFLUOROTOLUENE4-CHLORO-3-TRIFLUOROMETHYL-PHENYLAMINE4-Chloro-3-(trifluoromethyl)-benzenamineAI-ZA04oro-3-(trifLTIMTEC-BB SBB003592Regofenib impurity 5
NSC-61405000N5814MRDTXSID7059804(4-CHLORO-3-TRIFLUOROMETHYLPHENYL)AMINE4-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLUIDINERefChem:98416DTXCID7038442ASPDJZINBYYZRU-UHFFFAOYSA-N
데이터베이스 식별자
- CAS
320-51-4- PubChem CID
- 67574
- DTXSID
DTXSID7059804- ChEBI
CHEBI:59245- UNII
- 000N5814MR
- EC Number
- 206-277-6
- Nikkaji
- J149.965C
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 159
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
물리화학적 성질
- 녹는점
- 35 · 35-37 °C(lit.)
- 끓는 점
- 85 °C · 85 °C (3 mmHg)
- 밀도
- 1.407 · 1.4070 (estimate)
- 증기압
- 13 Pa · 13Pa at 25℃
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말 또는 저융점 고체
- 산도 계수 (pKa)
- 2.74 · 2.74±0.10(Predicted)
- 색상
- 흰색에서 분홍빛이 도는 또는 약간 주황색
- BRN
- 641588 · 641588
- InChI
- 1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
- InChIKey
- ASPDJZINBYYZRU-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Cl)c(c1)C(F)(F)F
- LogP
- 2.68 at · 2.68 at 25℃
- NIST
- 4 · Benzenamine, 4-chloro-3-(trifluoromethyl)-(320-51-4)
- EPA
- 4 · Benzenamine, 4-chloro-3-(trifluoromethyl)- (320-51-4)
화학적 성질
white to pinkish crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (78%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 15-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18462
Hazard Classes and CategoriesAcute Tox. 4 (78%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN2811
- HS 번호
- 29214300
- risk_code
- 36/37/38-23/24/25-22-36/38-20/21/22
- hazard_code
- Xi,T,Xn
- safety_code
- 22-24/25-45-36-26-36/37
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenamine, 4-chloro-3-(trifluoromethyl)-: ACTIVE
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추가 설명
정의ChEBI: A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline.
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