3-아미노-4-(트리플루오로메톡시)브로모벤젠

5-Bromo-2-(trifluoromethoxy)aniline

HCID 2779367

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 886762-08-9
표준 SMILES: Nc1cc(Br)ccc1OC(F)(F)F
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
분자식: C7H5BrF3NO
평균 분자량: 256.02 g/mol
단동위원소 질량: 254.95066054

이름 및 식별자

우선 이름: 5-Bromo-2-(trifluoromethoxy)aniline
IUPAC: 5-bromo-2-(trifluoromethoxy)aniline
현지명: 3-아미노-4-(트리플루오로메톡시)브로모벤젠
영어명: 5-Bromo-2-(trifluoromethoxy)aniline
분자식: C7H5BrF3NO
분자량: 256.02

이름 및 동의어

5-bromo-2-(trifluoromethoxy)aniline886762-08-9DTXSID90381416RefChem:533095DTXCID70332441814-497-43-Amino-4-(trifluoromethoxy)BromoBenzeneMFCD040392425-bromo-2-trifluoromethoxyaniline5-Bromo-2-trifluoromethoxy-phenylamineSCHEMBL5263695-bromo-2-trifluoromethoxy aniline

이름 더 보기

3-아미노-4-(트리플루오로메톡시)브로모벤젠Benzenamine, 5-bromo-2-(trifluoromethoxy)-3-Amino-4-(trifluoromethoxy)bromobenzene98%

TD1079SBB1016542-trifluoromethoxy-5-bromo-phenylamineAKOS0158347832-Amino-4-bromo-trfluoromethoxybenzeneCS-W003143PS-74095-bromo-2-(trifluoromethoxy)phenylamine

데이터베이스 식별자

CAS: 886762-08-9
PubChem CID: 2779367
DTXSID: DTXSID90381416
EC Number: 814-497-4

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 35.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

끓는 점: 230.2 · 230.2±35.0 °C(Predicted)
밀도: 1.726 · 1.726±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 1.38 · 1.38±0.10(Predicted)
물리적 상태: 액체
색상: 옅은 노랑
InChI: InChI=1S/C7H5BrF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
SMILES: C1(N)=CC(Br)=CC=C1OC(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (90.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (90.3%)

안전 데이터

ridadr: UN2811
HS 번호: 2922500090
hazard_code: Xi

화학 및 산업

응용 분야 · 1건

용도5-Bromo-2-(trifluoromethoxy)aniline (5-BTA) is a drug with inhibitory activity against cell proliferation and has been shown to be effective in inhibiting the growth of certain cancer cells, such as those expressing tyrosine kinase isoforms. 5-BTA is also capable of blocking cell proliferation through inhibition of other enzymes (e.g., protein kinases). The oral Bioavailability of 5-BTA has been demonstrated in rats and mice. A2780 cells are human lung cancer cells with mutations in the gene encoding tyrosine kinase. Selectivity for tyrosine kinase isoforms was observed in vitro and in vivo.