CAS 337536-14-8 Methyl 3-bromo-2-(bromomethyl)benzoate (HCID 21907554)

基本情報

CAS: 337536-14-8
標準SMILES: COC(=O)c1cccc(Br)c1CBr
InChIKey: WMILMIDBWBQPAB-UHFFFAOYSA-N
分子式: C9H8Br2O2
平均分子量: 307.97 g/mol
単同位体質量: 305.8891037

名称と識別子

優先名称: Methyl 3-bromo-2-(bromomethyl)benzoate
IUPAC: methyl 3-bromo-2-(bromomethyl)benzoate
英語名: Methyl 3-bromo-2-bromomethylbenzoate
分子式: C9H8Br2O2
分子量: 307.97

名称と別名

methyl 3-bromo-2-(bromomethyl)benzoate337536-14-8DTXSID90619887RefChem:354884DTXCID90570641839-481-4METHYL 3-BROMO-2-BROMOMETHYLBENZOATEMethyl 3-bromo-2-bromomethyl-benzoate3-Bromo-2-bromomethyl-benzoic acid methyl esterMFCD06804569Benzoic acid, 3-bromo-2-(bromomethyl)-, methyl esterSCHEMBL436238

名称をさらに表示

3-bromo-2-bromethyl benzoate3-broMo-2-broMoMethylbenzoate3-Bromo-2-bromomethylbenzoate methyl ester

3-BROMO-2-BROMOMETHYLBENZOIC ACID METHYL ESTERSCHEMBL30041782WMILMIDBWBQPAB-UHFFFAOYSA-NAR3734AKOS015890304methyl3-bromo-2-(bromomethyl)benzoateAB30419AC-9420

データベース識別子

CAS: 337536-14-8
PubChem CID: 21907554
DTXSID: DTXSID90619887
EC Number: 839-481-4

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 184

物理化学的性質

沸点: 344.9 · 344.9±32.0 °C(Predicted)
比重(密度): 1.78 · 1.780
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: liquid
色: Yellow
InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10/h2-4H,5H2,1H3
InChIKey: WMILMIDBWBQPAB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(Br)=C1CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, 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.