2',4'-ジヒドロキシ-3'-メチルアセトフェノン

1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one

HCID 592139

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 10139-84-1
標準SMILES: CC(=O)c1ccc(O)c(C)c1O
InChIKey: KMTLZBUHQPQFAV-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: 1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
IUPAC: 1-(2,4-dihydroxy-3-methylphenyl)ethanone
現地名: 2',4'-ジヒドロキシ-3'-メチルアセトフェノン
英語名: 2',4'-DIHYDROXY-3'-METHYLACETOPHENONE
分子式: C9H10O3
分子量: 166.17

名称と別名

1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-oneRefChem:420497625-400-810139-84-11-(2,4-Dihydroxy-3-methylphenyl)ethanone2',4'-Dihydroxy-3'-methylacetophenoneethanone, 1-(2,4-dihydroxy-3-methylphenyl)-4-Acetyl-2-methylresorcinolMFCD000108173-Methylresacetophenone2,4-dihydroxy-3-methylacetophenone1-(2,4-dihydroxy-3-methyl-phenyl)ethanone

名称をさらに表示

2',4'-ジヒドロキシ-3'-メチルアセトフェノン3'-メチル-2',4'-ジヒドロキシアセトフェノン2',4'-ジヒドロキシ-3-メチルアセトフェノン2′,4′-ジヒドロキシ-3′-メチルアセトフェノン3′-メチル-2′,4′-ジヒドロキシアセトフェノン1-(2,4-ジヒドロキシ-3-メチルフェニル)エタン-1-オンCH3C6H2(OH)2COCH32',4'-DIHYDROXY-3'-M2',4'-Dihydroxy-3'-methyL2-Methyl-122-nitrobenzyl&chloride,4'-DIHYDROXY-3'-METHYLACETOPHENONE2,6-dihydroxy-4-methylphenylethanone3'-Methyl-2',4'-dihydroxyacetophenone

SCHEMBL334851orb3030049SCHEMBL29457560DTXSID90343776Fr14419STL185638AKOS004903507AC-5769

データベース識別子

CAS: 10139-84-1
PubChem CID: 592139
DTXSID: DTXSID90343776
EC Number: 625-400-8
Nikkaji: J410.625C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 179

物理化学的性質

融点: 150 · 150-154 °C
沸点: 254.38 °C · 254.38°C (rough estimate)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 8.32 · 8.32±0.23(Predicted)
CAS データベース: 10139 · 10139-84-1(CAS DataBase Reference)

化学的性質

化学的特性orange-brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

化学と産業

応用分野

使用chemo selective benzylation of 2,4-dihydroxy-3-methylacetophenone gave the 4-benzyloxy derivative. 4- Ethyl-6 methyl resorcinol was prepared by Clemmensen reduction of 4-dihydroxy-3- methylacetophenone.