5-ブロモ-2-(ブロモメチル)安息香酸メチル

Methyl 5-bromo-2-(bromomethyl)benzoate

HCID 12929136CAS 79670-17-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cc(Br)ccc1CBr
InChIKey: UVIJBFVFEGZZLQ-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 5-bromo-2-(bromomethyl)benzoate
IUPAC: methyl 5-bromo-2-(bromomethyl)benzoate
現地名: 5-ブロモ-2-(ブロモメチル)安息香酸メチル
英語名: 5-Bromo-2-bromomethyl-benzoic acid methyl ester
分子式: C9H8Br2O2
分子量: 307.97

名称と別名

Methyl 5-bromo-2-(bromomethyl)benzoate79670-17-0DTXSID80513209RefChem:355999DTXCID90464016836-845-4MFCD115059495-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTERMethyl 2-bromomethyl-5-bromobenzoatemethyl 5-bromo-2-bromomethylbenzoatemethyl 4-bromo-alpha-bromo-2-toluatemethyl 4-bromo-alpha-bromo- 2-toluate

名称をさらに表示

5-ブロモ-2-(ブロモメチル)安息香酸メチル5-bromo-2-bromethyl benzoate2-Fluoro-35-(methylthio)pyridinemethy 5-bromo-2-bromomethylbenzoate2-methylthiazole-38-carboxylic acidtert-butyl 3-allyl-3-hydroxyazetidine-97-carboxylate

AMY28905Benzoic acid, 5-bromo-2-(bromomethyl)-, methyl esterMethyl5-bromo-2-(bromomethyl)benzoateFT-07432235-Bromo-2-bromomethylbenzoic acid methyl esterSCHEMBL391759SCHEMBL29874714EDA67017

データベース識別子

CAS: 79670-17-0
PubChem CID: 12929136
DTXSID: DTXSID80513209
EC Number: 836-845-4

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: 349.7 · 349.7±32.0 °C(Predicted)
比重(密度): 1.78 · 1.780±0.06 g/cm3(Predicted)
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)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey: UVIJBFVFEGZZLQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.