CAS 849758-12-9 Methyl 4-bromo-3-fluorobenzoate (HCID 21951878)

기본 정보

CAS: 849758-12-9
표준 SMILES: COC(=O)c1ccc(Br)c(F)c1
InChIKey: WDAFDKXHLVMFKA-UHFFFAOYSA-N
분자식: C8H6BrFO2
평균 분자량: 233.03 g/mol
단동위원소 질량: 231.95351975

이름 및 식별자

우선 이름: Methyl 4-bromo-3-fluorobenzoate
IUPAC: methyl 4-bromo-3-fluorobenzoate
현지명: 메틸4-브로모-3-플루오로벤조에이트98
영어명: Methyl 4-bromo-3-fluorobenzoate 98
분자식: C8H6BrFO2
분자량: 233.03

이름 및 동의어

Methyl 4-bromo-3-fluorobenzoate849758-12-9DTXSID70620658RefChem:355618DTXCID50571412689-075-4MFCD08436044Benzoic acid, 4-bromo-3-fluoro-, methyl estermethyl 4-bromo-3-fluoro-benzoate4-BROMO-3-FLUOROBENZOIC ACID METHYL ESTER4-bromo-3-fluoro-benzoic acid methyl esterAKOS010973566

이름 더 보기

메틸4-브로모-3-플루오로벤조에이트98Bromo-3-fluorobenzoate4-bromo-3-fluorobenzoate methyl4-bromo-3-fluoro-2-methylbenzoat4-bromo-3-fluoro-2-methylbenzoateMethyl 4-bromo-3-fluorobenzoate 98Methyl 4-bromo-3-fluorobenzoate 98%

CS-W005414Benzoicacid, 4-bromo-3-fluoro-, methyl esterMethyl 4-broMETHYL4-BROMO-3-FLUOROBENZOATEFT-0647289SCHEMBL1039171WDAFDKXHLVMFKA-UHFFFAOYSA-NCL8562

데이터베이스 식별자

CAS: 849758-12-9
PubChem CID: 21951878
DTXSID: DTXSID70620658
EC Number: 689-075-4

물성

구조 계산 물성

XLogP: 2.6
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: 64 · 64-66
끓는 점: 270.1 · 270.1±25.0 °C(Predicted)
밀도: 1.577 · 1.577±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKey: WDAFDKXHLVMFKA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(F)=C1

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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