CAS 29477-54-1 2-Hydroxy-3',4'-dihydroxyacetophenone (HCID 22134444)

基本情報

CAS: 29477-54-1
標準SMILES: O=C(CO)c1ccc(O)c(O)c1
InChIKey: LNZSKFZHPHBUDI-UHFFFAOYSA-N
分子式: C8H8O4
平均分子量: 168.15 g/mol
単同位体質量: 168.04225873

概要

1-(3,4-dihydroxyphenyl)-2-hydroxyethanone has been reported in Jasminum grandiflorum and Tamarindus indica with data available.

名称と識別子

優先名称: 2-Hydroxy-3',4'-dihydroxyacetophenone
IUPAC: 1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
英語名: 2-Hydroxy-3',4'-dihydroxyacetophenone
分子式: C8H8O4
分子量: 168.15

名称と別名

29477-54-11-(3,4-Dihydroxyphenyl)-2-hydroxyethanone2-Hydroxy-3',4'-dihydroxyacetophenoneDTXSID0012852275JU86666T7RefChem:1063333DTXCID7017159143,4-dihydroxyphenyl ethanol ketone1-(3,4-dihydroxyphenyl)-2-hydroxyethan-1-oneNorepinephrine Impurity 574-hydroxyacetyl-catecholSCHEMBL105705

名称をさらに表示

Norepinephrine Impurity 3dibenzylaminedibenzylamineNoradrenaline EP Impurity INoradrenaline Impurity 6/2-Hydroxy-3,4-dihydroxyacetophenone

SCHEMBL31509307LNZSKFZHPHBUDI-UHFFFAOYSA-NZB0704AKOS006242285Noradrenaline (Norepinephrine) Impurity 21Noradrenaline (Norepinephrine) Impurity 212-Hydroxy-3a(2),4a(2)-dihydroxyacetophenoneEthanone, 1-(3,4-dihydroxyphenyl)-2-hydroxy-

データベース識別子

CAS: 29477-54-1
PubChem CID: 22134444
DTXSID: DTXSID001285227
UNII: 5JU86666T7

物性

構造計算による物性

XLogP: 0.9
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 195 °C · 195 °C(Solv: water (7732-18-5))
沸点: 447 · 447.0±35.0 °C(Predicted)
比重(密度): 1.457 · 1.457±0.06 g/cm3(Predicted)
酸解離定数(Pka): 7.66 · 7.66±0.20(Predicted)

化学と産業

調製方法 · 1 件

製造方法Obtained by saponification of its triacetate (SM) (m.p. 94°) with sodium hydroxide (or sodium ethoxide) in ethanol in a water bath for 20 min (33%). SM was prepared by treatment of 3,4-dihydroxy-a-chloroacetophenone with potassium acetate in refluxing acetic anhydride for 15 min (quantitative yield).