Methyl 3-bromo-4-fluorobenzoate

HCID 7018022CAS 82702-31-6

기본 정보

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

이름 및 식별자

우선 이름: Methyl 3-bromo-4-fluorobenzoate
IUPAC: methyl 3-bromo-4-fluorobenzoate
영어명: 3-Bromo-4-fluoro-benzoic acid methyl ester
분자식: C8H6BrFO2
분자량: 233.03

이름 및 동의어

Methyl 3-bromo-4-fluorobenzoate82702-31-6DTXSID30426936RefChem:157451DTXCID10377770617-378-33-bromo-4-fluorobenzoic acid methyl ester3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTERMFCD04972915Methyl3-bromo-4-fluorobenzoatemethyl 3-bromo-4-fluoro-benzoateMethyl-3-bromo-4-fluoro benzoate

이름 더 보기

RARECHEM AL BF 0277Methyl 3-bromo-4-fluorobenzene3-bromo-4-fluoro-2-methylbenzoateMethyl3-bromo-4-fluorobenzoate98%Methyl 3-bromo-4-fluorobenzoate 98%

SCHEMBL107858AB21248SY007213Methyl 3-bromo-4-fluorobenzoate, AldrichCPRBenzoic acid, 3-bromo-4-fluoro-, methyl esterA840416methyl-3-bromo-4-fluorobenzoateJVORYGNKYAXATM-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 82702-31-6
PubChem CID: 7018022
DTXSID: DTXSID30426936
EC Number: 617-378-3

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: 26 · 26-28
끓는 점: 245.3 · 245.3±20.0 °C(Predicted)
밀도: 1.577 · 1.577±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to lump
색상: White to Orange to Green
InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChIKey: JVORYGNKYAXATM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C(Br)=C1

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.