2-アセチル-5-メチルフェノール

2'-Hydroxy-4'-methylacetophenone

HCID 81338

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 6921-64-8
標準SMILES: CC(=O)c1ccc(C)cc1O
InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N
分子式: C9H10O2
平均分子量: 150.17 g/mol
単同位体質量: 150.06807956

名称と識別子

優先名称: 2'-Hydroxy-4'-methylacetophenone
IUPAC: 1-(2-hydroxy-4-methylphenyl)ethanone
現地名: 2-アセチル-5-メチルフェノール
英語名: 2'-Hydroxy-4'-methylacetophenone
分子式: C9H10O2
分子量: 150.17

名称と別名

6921-64-81-(2-hydroxy-4-methylphenyl)ethanone2'-Hydroxy-4'-methylacetophenone1-(2-Hydroxy-4-methylphenyl)ethan-1-oneEthanone, 1-(2-hydroxy-4-methylphenyl)-MFCD001005591-(2-Hydroxy-4-methyl-phenyl)-ethanoneQ168P7RG3B1-acetyl-2-hydroxy-4-methylbenzene4-methyl-2-hydroxyacetophenoneUNII-Q168P7RG3BEINECS 230-040-6

名称をさらに表示

2-アセチル-5-メチルフェノール4'-メチル-2'-ヒドロキシアセトフェノン2'-ヒドロキシ-4'-メチルアセトフェノン1-(2-ヒドロキシ-4-メチルフェニル)エタノン2'-ヒロロキシ-4'-メチルアセトフェノン1-(2-ヒドロキシ-4-メチルフェニル)エタン-1-オン2′-ヒドロキシ-4′-メチルアセトフェノンASISCHEM D387582'-Hydroxyacetopenone2-Hydroxy-4-MethylacetophenoneMercaptobenzimidazole zinc salt2''-Hydroxy-4''-methylacetophenone1-(2-hydroxy-4-methylphenyl)-ethanon

AI3-28646SCHEMBL760290BP 3orb1219549orb13110492-ACETYL-5-METHYLPHENOLCHEMBL1240948DTXSID4064503

データベース識別子

CAS: 6921-64-8
PubChem CID: 81338
DTXSID: DTXSID4064503
ChEMBL: CHEMBL1240948
UNII: Q168P7RG3B
EC Number: 230-040-6
Nikkaji: J265.960C

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 154

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 21 °C · 21°C
沸点: 245 °C · 245 °C(lit.)
比重(密度): 1.08 g/mL · 1.08 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.565(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 10.27 · 10.27±0.10(Predicted)
色: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3
InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(C)C=C1O)C
CAS データベース: 6921 · 6921-64-8(CAS DataBase Reference)
EPAの化学物質情報: 1 · Ethanone, 1-(2-hydroxy-4-methylphenyl)- (6921-64-8)

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 41 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
tsca: TSCA listed
hs_code: 2914500090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationEthanone, 1-(2-hydroxy-4-methylphenyl)-: INACTIVE

応用分野 · 1 件

一般的な説明2′-Hydroxy-4′-methylacetophenone, also known as 1-(2-hydroxy-4-methylphenyl)ethanone can be synthesized by the Fries rearrangement of m-tolyl acetate in the presence of zirconium tetrachloride. The results from the toxicity studies on mite species suggest that 2′-hydroxy-4′-methylacetophenone possesses acaricidal property.