2-ブロモ-1-(M-トリル)エタノン

2-Bromo-1-(3-methylphenyl)ethan-1-one

HCID 10036129

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 51012-64-7
標準SMILES: Cc1cccc(C(=O)CBr)c1
InChIKey: BANFRNTVKCHZDE-UHFFFAOYSA-N
分子式: C9H9BrO
平均分子量: 213.07 g/mol
単同位体質量: 211.98367701

名称と識別子

優先名称: 2-Bromo-1-(3-methylphenyl)ethan-1-one
IUPAC: 2-bromo-1-(3-methylphenyl)ethanone
現地名: 2-ブロモ-1-(M-トリル)エタノン
英語名: 2-bromo-3-methylacetophenone
分子式: C9H9BrO
分子量: 213.07

名称と別名

51012-64-72-bromo-1-(3-methylphenyl)ethan-1-oneDTXSID40434522RefChem:256815DTXCID40385348817-508-02-Bromo-1-(m-tolyl)ethanone2-bromo-1-(3-methylphenyl)ethanone2-bromo-1-m-tolylethanone2-bromo-3-methylacetophenone2-Bromo-1-m-tolyl-ethanone2-bromo-1-(m-tolyl)ethan-1-one

名称をさらに表示

2-ブロモ-1-(M-トリル)エタノン2-Bromo-1-(m-tolyl)Zolpidem Impurity 37Zolpidem Acid Impurity 62-bromo-1-(3-methylphenyl)ethyloneEthanone, 2-broMo-1-(3-Methylphenyl)-

MFCD073642692-bromo-3'-methylacetophenone2-bromo-3'methylacetophenoneAKOS009359247SY022880CS-01532301-bromo-2-(3-methylphenyl)-2-oxoethane3-methylphenacyl bromide

データベース識別子

CAS: 51012-64-7
PubChem CID: 10036129
DTXSID: DTXSID40434522
EC Number: 817-508-0
Nikkaji: J2.400.405H

物性

構造計算による物性

XLogP: 2.8
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 144

物理化学的性質

沸点: 120 · 120-122 °C(Press: 1.5 Torr)
比重(密度): 1.416 · 1.416±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C9H9BrO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5H,6H2,1H3
InChIKey: BANFRNTVKCHZDE-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(C)=C1)CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.