Benzoic acid, 2-bromo-5-fluoro-, methyl ester

HCID 138875CAS 6942-39-8

기본 정보

표준 SMILES: COC(=O)c1cc(F)ccc1Br
InChIKey: FCMQMRAFVRTHCR-UHFFFAOYSA-N
분자식: C8H6BrFO2
평균 분자량: 233.03 g/mol
단동위원소 질량: 231.95351975

이름 및 식별자

우선 이름: Benzoic acid, 2-bromo-5-fluoro-, methyl ester
IUPAC: methyl 2-bromo-5-fluorobenzoate
영어명: Methyl 2-bromo-5-fluorobenzoate
분자식: C8H6BrFO2
분자량: 233.03

이름 및 동의어

Methyl 2-bromo-5-fluorobenzoate6942-39-8Benzoic acid, 2-bromo-5-fluoro-, methyl esterNSC 57466DTXSID00219574RefChem:326832DTXCID50142065614-965-6MFCD000861672-bromo-5-fluorobenzoic acid methyl esterNSC574662-BROMO-5-FLUORO-BENZOIC ACID METHYL ESTER

이름 더 보기

RARECHEM AL BF 0749Enzalutamide impurity 58Methyl 6-bromo-3-fluorobenzoateMethyl2-bromo-5-fluorobenzoate98%Methyl 2-bromo-5-fluorobenzoate 98%1-Bromo-4-fluoro-2-(methoxycarbonyl)benzeneMethyl 2-bromo-5-fluorobenzoate , Methyl 2-bromo-5-fluorobenzoate

methyl-2-bromo-5-fluorobenzoateNSC-57466PS-7687SY018237M3101AM804239FT-0766444A836492

데이터베이스 식별자

CAS: 6942-39-8
PubChem CID: 138875
DTXSID: DTXSID00219574
EC Number: 614-965-6
Nikkaji: J2.879.176C

물성

구조 계산 물성

XLogP: 3.6
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

끓는 점: 247.5 · 247.5±25.0 °C(Predicted)
밀도: 1.577 · 1.577±0.06 g/cm3(Predicted)
굴절률: 1.535 to · 1.5350 to 1.5390
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.