3',5'-Dihydroxyacetophenone (HCID 103993)

概要

3',5'-Dihydroxyacetophenone is an aromatic ketone.

名称と識別子

優先名称: 3',5'-Dihydroxyacetophenone
IUPAC: 1-(3,5-dihydroxyphenyl)ethanone
現地名: 3',5'-ジヒドロキシアセトフェノン
英語名: 3,5-Dihydroxyacetophenone
分子式: C8H8O3
分子量: 152.15

名称と別名

3',5'-Dihydroxyacetophenone51863-60-61-(3,5-Dihydroxyphenyl)ethanone3,5-Dihydroxyacetophenone1-(3,5-Dihydroxyphenyl)ethan-1-oneEthanone, 1-(3,5-dihydroxyphenyl)-KP7R433NNREINECS 257-480-13',5'-Dihydroxyphenyl Methyl KetoneDTXSID80199825ACETOPHENONE, 3',5'-DIHYDROXY-RefChem:484557

名称をさらに表示

3',5'-ジヒドロキシアセトフェノン1-(3,5-ジヒドロキシフェニル)エタノン5-アセチルレソルシノールジヒドロキシアセトフェノン3′,5′‐ジヒドロキシアセトフェノン3-アセチル-5-ヒドロキシフェノール1-(3,5-ジヒドロキシフェニル)エタン-1-オン3′,5′-ジヒドロキシアセトフェノンTerbutalineImpurity513,5-DIHYDROXYACETOPHENON3,5-Dihydroxyacetophnone3,5-Dihydroxyacetophemone3,5-didroxyphenyl,Cthanone

DTXCID401223165-Acetylresorcinol3'5'-dihydroxyacetophenoneMFCD00002290CHEMBL5070421-acetyl-3,5-dihydroxybenzeneUNII-KP7R433NNR1-(3,5-Dihydroxyphenyl)-ethanone

データベース識別子

CAS: 51863-60-6
PubChem CID: 103993
DTXSID: DTXSID80199825
ChEMBL: CHEMBL507042
ChEBI: CHEBI:173645
UNII: KP7R433NNR
EC Number: 257-480-1
Nikkaji: J141.628F

物性

構造計算による物性

XLogP: 0.9
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: 11
形式電荷: 0
複雑度: 145

実験および物理化学的性質

Melting Point147 - 148 °C

Physical DescriptionSolid

物理化学的性質

融点: 145 · 145-146 °C(lit.)
沸点: 234.6 °C · 234.6°C (rough estimate)
比重(密度): 1.2143 · 1.2143 (rough estimate)
屈折率: 1.4447 · 1.4447 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 8.63 · 8.63±0.10(Predicted)
外見: 粉
色: オフホワイトからブラウン
BRN: 1936502 · 1936502
InChI: InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3
InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(O)=CC(O)=C1)C
LogP: 1.019 · 1.019 (est)
CAS データベース: 51863 · 51863-60-6(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal 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 53 reports by companies from 5 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
化審法: (3)-1250
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

薬理情報

Cellular LocationsCytoplasm

応用分野

使用3',5'-Dihydroxyacetophenone is a dihydroxy derivative of acetophenone. 3',5'-Dihydroxyacetophenone shows inhibitory activity towards plant germination and growth as well as some antitumor activity.

調製方法

製造方法Preparation from 3,5-dimethoxyacetophenone (SM) by demethylation with aluminium chloride in refluxing chlorobenzene (71%) The starting material (SM) was prepared by a three-step procedure from 3,5-dimethoxy-benzoic acid.