4-Bromo-2-fluoro-benzoic acid methyl ester

HCID 11345311

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 179232-29-2
표준 SMILES: COC(=O)c1ccc(Br)cc1F
InChIKey: DLILIUSWDLJMCE-UHFFFAOYSA-N
분자식: C8H6BrFO2
평균 분자량: 233.03 g/mol
단동위원소 질량: 231.95351975

이름 및 식별자

우선 이름: 4-Bromo-2-fluoro-benzoic acid methyl ester
IUPAC: methyl 4-bromo-2-fluorobenzoate
영어명: Methyl 4-bromo-2-fluorobenzoate
분자식: C8H6BrFO2
분자량: 233.03

이름 및 동의어

4-Bromo-2-fluoro-benzoic acid methyl esterRefChem:519691692-348-0METHYL 4-BROMO-2-FLUOROBENZOATE179232-29-2Benzoic acid, 4-bromo-2-fluoro-, methyl esterEnzalutamide Impurity CMFCD062037314-Bromo-2-fluorobenzoic acid methyl esterMETHYL4-BROMO-2-FLUOROBENZOATEmethyl 2-fluoro-4-bromobenzoateDTXSID50463040

이름 더 보기

2-Fluoro-4-bromobenzoic acid methyl esterFluoro-4-bromobenzoateEnzalutamide ImpuritiesCEnzalutamide Impurity 15Enzalutamide EP Impurity CMethy 4-bromo-2-fluorobenzoateMethyl 4-bromo-2-fluorobenzoate, 98%

AKOS009038876AC-93134-Bromo-2-fluoro-1-(methoxycarbonyl)benzeneM3229EN300-113790Z113842026Enzalutamide Impurity 5Methyl 4-bromo-2-fluoro-benzoate

데이터베이스 식별자

CAS: 179232-29-2
PubChem CID: 11345311
DTXSID: DTXSID50463040
UNII: SS5QCY6Y5Y
EC Number: 692-348-0

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 58 · 58-60℃
끓는 점: 272.7 · 272.7±25.0℃ (760 Torr)
밀도: 1.577 · 1.577±0.06 g/cm3 (20 ºC 760 Torr)
인화점: 118.7 · 118.7±23.2℃
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChIKey: DLILIUSWDLJMCE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1F

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (88.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.