4-Hydroxy-2-methylacetophenone (HCID 70133)

概要

4-hydroxy-2-methylacetophenone is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols.

名称と識別子

優先名称: 4-Hydroxy-2-methylacetophenone
IUPAC: 1-(4-hydroxy-2-methylphenyl)ethanone
現地名: 4'-ヒドロキシ-2'-メチルアセトフェノン
英語名: 4'-HYDROXY-2'-METHYLACETOPHENONE
分子式: C9H10O2
分子量: 150.17

名称と別名

875-59-24'-Hydroxy-2'-methylacetophenone1-(4-Hydroxy-2-methylphenyl)ethanone4-Hydroxy-2-methylacetophenone1-(4-hydroxy-2-methylphenyl)ethan-1-oneEthanone, 1-(4-hydroxy-2-methylphenyl)-2-Methyl-4-hydroxyacetophenone4-Acetyl-3-methylphenol8K85H86ZEDCHEBI:873141-acetyl-4-hydroxy-2-methylbenzeneEINECS 212-874-2

名称をさらに表示

4'-ヒドロキシ-2'-メチルアセトフェノン4′‐ヒドロキシ‐2′‐メチルアセトフェノン4-ヒドロキシ-2-メチルアセトフェノン4′-ヒドロキシ-2′-メチルアセトフェノン1-(4-ヒドロキシ-2-メチルフェニル)エタノン2′-メチル-4′-ヒドロキシアセトフェノン1-(4-ヒドロキシ-2-メチルフェニル)エタン-1-オン2-Methyl-4-hydroxybenzaldehyde4'-Hdroxy-2'-methylacetophenone4-hydroxy-2-methylbenzenethylone4'-Hydroxy-2'-methylacetophenone>4-Hydroxy-2-Methylacetophenone 97 %

NSC-633642'-methyl-4'-hydroxyacetophenoneDTXSID60236363NSC 63364RefChem:523754DTXCID60158854212-874-2InChI=1/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H

データベース識別子

CAS: 875-59-2
PubChem CID: 70133
DTXSID: DTXSID60236363
ChEMBL: CHEMBL47807
ChEBI: CHEBI:87314
UNII: 8K85H86ZED
EC Number: 212-874-2
Nikkaji: J112K

物性

構造計算による物性

XLogP: 1.6
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

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 129 · 129-131 °C(lit.)
沸点: 313 °C · 313 °C(lit.)
比重(密度): 1.059 g/mL · 1.059 g/mL at 25 °C(lit.)
屈折率: 1.5369 · 1.5369 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 8.28 · 8.28±0.18(Predicted)
外見: 粉末または結晶
色: オフホワイトからベージュ、タン
比重: 1.059 · 1.059
InChI: 1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
InChIKey: IAMNVCJECQWBLZ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)cc1C
LogP: 1.884 · 1.884 (est)
CAS データベース: 875 · 875-59-2(CAS DataBase Reference)

化学的性質

化学的特性off-white to beige crystalline 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 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
hs_code: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用4''-Hydroxy-2''-methylacetophenone has been used in the preparation of morpholine ketone analogs as potent histamine H3 receptor inverse agonists with wake activity.

調製方法

製造方法Preparation by dealkylation of 4-hydroxy-2-methyl-5-iso-propylacetophenone with aluminium chloride in chlorobenzene at 50° (80%).

上流・下流製品情報

下流製品

4-ヒドロキシ-o-トルイル酸 5-ヒドロキシ-1-インダノン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

補足説明

定義ChEBI: A member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively.