CAS 142031-67-2 Methyl 4-Bromo-3-(bromomethyl)benzoate (HCID 11460987)

기본 정보

CAS: 142031-67-2
표준 SMILES: COC(=O)c1ccc(Br)c(CBr)c1
InChIKey: GRJDNFSKEWOMIM-UHFFFAOYSA-N
분자식: C9H8Br2O2
평균 분자량: 307.97 g/mol
단동위원소 질량: 305.8891037

이름 및 식별자

우선 이름: Methyl 4-Bromo-3-(bromomethyl)benzoate
IUPAC: methyl 4-bromo-3-(bromomethyl)benzoate
현지명: 4-브로모-3-브로모메틸-벤조산메틸에스테르
영어명: 4-bromo-3-bromomethyl-benzoic acid methyl ester
분자식: C9H8Br2O2
분자량: 307.97

이름 및 동의어

Methyl 4-bromo-3-(bromomethyl)benzoate142031-67-2DTXSID00466667RefChem:355614DTXCID90417486813-169-84-BROMO-3-BROMOMETHYL-BENZOIC ACID METHYL ESTERMFCD11858300Benzoic acid, 4-bromo-3-(bromomethyl)-, methyl esterSCHEMBL256770SCHEMBL29715212methyl 4-bromo-3-bromomethylbenzo

이름 더 보기

4-브로모-3-브로모메틸-벤조산메틸에스테르3-bromo-methyl-4-bromo-benzoate3-bromethyl-4-bromethyl benzoateMethyl 3-(bromomethyl)-3-bromophenylacetate3-Bromomethyl-4-bromobenzoic acid methyl ester

SFA03167methyl 4-bromo-3-bromomethylbenzoateAKOS024261250Methyl4-bromo-3-(bromomethyl)benzoateCS-W000693DS-8645SB33487SY240405

데이터베이스 식별자

CAS: 142031-67-2
PubChem CID: 11460987
DTXSID: DTXSID00466667
EC Number: 813-169-8

물성

구조 계산 물성

XLogP: 3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 184

물리화학적 성질

끓는 점: 356.9 · 356.9±32.0 °C(Predicted)
밀도: 1.78 · 1.780±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: White flakes
InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3
InChIKey: GRJDNFSKEWOMIM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(CBr)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.