CAS 99548-55-7 Methyl 4-bromo-2-methylbenzoate (HCID 22031226)

기본 정보

CAS: 99548-55-7
표준 SMILES: COC(=O)c1ccc(Br)cc1C
InChIKey: CYEXEOXALMJXDI-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859163

이름 및 식별자

우선 이름: Methyl 4-bromo-2-methylbenzoate
IUPAC: methyl 4-bromo-2-methylbenzoate
현지명: 벤조산,4-브로모-2-메틸-,메틸에스테르
영어명: BENZOIC ACID,4-BROMO-2-METHYL-,METHYL ESTER
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

methyl 4-bromo-2-methylbenzoate99548-55-7DTXSID10621806RefChem:355608DTXCID50572560827-648-4MFCD099549574-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER4-bromo-2-methylbenzoic acid methyl esterBenzoic acid, 4-bromo-2-methyl-, methyl esterMethyl-4-Bromo-2-MethylbenzoateBenzoic Acid,4-Bromo-2-Methyl-,Methyl Ester

이름 더 보기

벤조산,4-브로모-2-메틸-,메틸에스테르4-BROMO-2-METHYL-,METHYL ESTER4-Bromo-2-methylbenzoate MethylMethyl 2-methyl-4-bromobenzoate2- Methyl-4-broMo benzoic acidMethyl ester

methyl4-bromo-2-methylbenzoatemethyl 4-bromo-2-methyl-benzoateMethyl 4-bromo-methylbenzoateSCHEMBL187447methyl4-bromo-2-methyl-benzoateSCHEMBL16953956SCHEMBL30752935CYEXEOXALMJXDI-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 99548-55-7
PubChem CID: 22031226
DTXSID: DTXSID10621806
EC Number: 827-648-4
Nikkaji: J1.814.085C

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 9 °C · 9 °C
끓는 점: 273.6 · 273.6±20.0 °C(Predicted)
밀도: 1.433 · 1.433±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
InChI: InChI=1S/C9H9BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3
InChIKey: CYEXEOXALMJXDI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1C

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.