2-Bromo-5-(trifluoromethyl)benzenamine

HCID 67989CAS 454-79-5

기본 정보

표준 SMILES: Nc1cc(C(F)(F)F)ccc1Br
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
분자식: C7H5BrF3N
평균 분자량: 240.02 g/mol
단동위원소 질량: 238.95574592

이름 및 식별자

우선 이름: 2-Bromo-5-(trifluoromethyl)benzenamine
IUPAC: 2-bromo-5-(trifluoromethyl)aniline
영어명: 2-Bromo-5-(trifluoromethyl)aniline
분자식: C7H5BrF3N
분자량: 240.02

이름 및 동의어

454-79-52-Bromo-5-trifluoromethylaniline2-bromo-5-(trifluoromethyl)benzenamine2-Bromo-5-trifluoromethylphenylamineBenzenamine, 2-bromo-5-(trifluoromethyl)-6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidineNSC-88276SD827XN4S2EINECS 207-227-65-TRIFLUOROMETHYL-2-BROMOANILINE2-Amino-4-trifluoromethyl-1-bromobenzeneDTXSID40196496

이름 더 보기

2-Bromo-5-(trifluoro3-Amino-4-bromobenzotrifL4-BROMO-3-AMINOBENZOTRIFLUORIDE4-bromo-3-nitrotrifluorotoluene5-(Trifluoromethyl)-2-bromoaniline2-BROMO-5-(TRIFLUOROMETHYL)ANILIME3-Amino-4-bromobenzotrifluoride98%3-Amino-4-bromobenzotrifluoride 98%

NSC 88276RefChem:466748DTXCID50118987207-227-62-Bromo-5-(trifluoromethyl)aniline3-Amino-4-bromobenzotrifluorideMFCD00007637NSC88276

데이터베이스 식별자

CAS: 454-79-5
PubChem CID: 67989
DTXSID: DTXSID40196496
UNII: SD827XN4S2
EC Number: 207-227-6
Nikkaji: J196.156J

물성

구조 계산 물성

XLogP: 3.1
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

녹는점: 47 · 47-49°C
끓는 점: 81 · 81-82 °C
밀도: 1.675 g/mL · 1.675 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.522(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 1.31 · 1.31±0.10(Predicted)
Specific Gravity: 1.675 · 1.675
색상: Colorless to Light yellow to Light orange
수용성: 물에 섞이거나 혼합하기 어렵지 않습니다.
BRN: 2094535 · 2094535
InChI: 1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)C(F)(F)F
NIST: 6 · 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine(454-79-5)

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

안전 데이터

wgk: 3
ridadr: UN 3267 8/PG 2
HS 번호: 29214300
risk_code: 34-36/37/38
hazard_code: C,Xi
safety_code: 26-27-36/37/39-45-37/39
포장분류: III
위험 등급: 8
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도2-Bromo-5-(trifluoromethyl)aniline is used in the synthesis and biochemical evaluation of series of inhibitors of hepatitis C virus (HCV) NS3 protease.