3-Bromo-5-(trifluoromethyl)aniline

HCID 2735880CAS 54962-75-3

기본 정보

표준 SMILES: Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
분자식: C7H5BrF3N
평균 분자량: 240.02 g/mol
단동위원소 질량: 238.95574592

이름 및 식별자

우선 이름: 3-Bromo-5-(trifluoromethyl)aniline
IUPAC: 3-bromo-5-(trifluoromethyl)aniline
영어명: 3-Amino-5-bromobenzotrifluoride
분자식: C7H5BrF3N
분자량: 240.02

이름 및 동의어

3-Bromo-5-(trifluoromethyl)aniline54962-75-3EINECS 259-412-6DTXSID80203491RefChem:498828DTXCID80125982259-412-63-Amino-5-bromobenzotrifluoride3-bromo-5-trifluoromethylaniline3-Bromo-5-trifluoromethyl-phenylamine3-BROMO-5-AMINOBENZOTRIFLUORIDEMFCD00236205

이름 더 보기

afoxolaner-0093-Amino-5-bromobenzoNilotinib Impurity 40afoxolaner Impurity 12Nilotinib Bromo Impurity3-Amino-5-bromobenzotrifL3-amino-5-bromotrifluorotoluene

Benzenamine, 3-bromo-5-(trifluoromethyl)-3-BROMO-5-(TRIFLUOROMETHYL)BENZENAMINE3-Bromo-5-(trifluoromethyl)phenylamineSCHEMBL1346903-bromo-5-trifluoromethyl-aniline3-?Amino-?5-?bromobenzotrifluorid?eAKOS005063748PS-7591

데이터베이스 식별자

CAS: 54962-75-3
PubChem CID: 2735880
DTXSID: DTXSID80203491
UNII: 7LQ4G2QG6G
EC Number: 259-412-6
Nikkaji: J326.712A

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

물리화학적 성질

끓는 점: 220 · 220-223 °C (lit.)
밀도: 1.697 g/mL · 1.697 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.528(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 2.3 · 2.30±0.10(Predicted)
물리적 상태: 액체
색상: 무색~황색
InChI: InChI=1S/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(F)(F)F)=CC(Br)=C1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

안전 데이터

wgk: 3
HS 번호: 29214300
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

응용 분야 · 2건

개요3-Amino-5-bromobenzotrifluoride is an organic synthetic reagent or pharmaceutical intermediate component used in the synthesis of other organic compounds such as 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, fluorinated 2-benzylphthalazine-1 (2H)-one, 1-phthalazinamine and 1-alkoxy/benzyloxyphthalazine derivatives. It can also be used to prepare the targeted anti-cancer drug Nilotinib, which can be used to treat chronic granulocytic leukaemia (CML).

용도3-Amino-5-bromobenzotrifluoride may be used in the synthesis of 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline.