2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene

HCID 2737573CAS 239087-08-2

기본 정보

표준 SMILES: Fc1cccc(C(F)(F)F)c1CBr
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
분자식: C8H5BrF4
평균 분자량: 257.02 g/mol
단동위원소 질량: 255.95107514

이름 및 식별자

우선 이름: 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
IUPAC: 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
영어명: 2-Fluoro-6-(trifluoromethyl)benzyl bromide
분자식: C8H5BrF4
분자량: 257.02

이름 및 동의어

239087-08-22-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzeneRefChem:459933627-330-32-Fluoro-6-(trifluoromethyl)benzyl bromide2-fluoro-6-trifluoromethylbenzyl bromideMFCD00082477SCHEMBL488856Benzene, 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)-AKOS015854287F07322-fluoro-6-trifluoromethylbenzylbromide

이름 더 보기

CAS:239087-08-22-(Bromomethyl)-3-fluorobenzotrifluoride2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIà-bromo-2-fluoro-6-(trifluoromethyl)toluenea-Bromo-2-fluoro-6-(trifluoromethyl)toluene2-Fluoro-6-(trifluoromethyl)benzylBromide>2-Fluoro-6-(trifluoromethyl)benzylbromide98%2-Fluoro-6-(trifluoromethyl)benzyl bromide 98%

2-Bromomethyl-3-fluorobenzotrifluorideAM840642-fluoro-6-(trifluoromethyl)benzylbromideSCHEMBL29395789DTXSID00372153CL8707SBB070884BM-0758

데이터베이스 식별자

CAS: 239087-08-2
PubChem CID: 2737573
DTXSID: DTXSID00372153
EC Number: 627-330-3

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 168

물리화학적 성질

녹는점: 38 · 38-42 °C (lit.)
끓는 점: 186 ℃ · 186℃
밀도: 1.64 · 1.640
인화점: 225 °F · 225 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 톨루엔에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(C(F)(F)F)=C1CBr

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 1759 8/PG 3
HS 번호: 29039990
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive/Lachrymatory
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도As a raw material, 2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIDE involved in the synthesis of elagolix, an oral prescription medication used to manage moderate to severe pain linked to endometriosis[1].