1-(2,4-dihydroxy-5-methoxyphenyl)ethan-1-one

• ChemBase编号: 167788
• 分子式: C9H10O4
• 平均质量: 182.1733
• 单一同位素质量: 182.0579088
• SMILES: c1(c(cc(c(c1)O)C(=O)C)OC)O
• Canonical SMILES: COc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C9H10O4/c1-5(10)6-3-9(13-2)8(12)4-7(6)11/h3-4,11-12H,1-2H3
• InChIKey: FXGICCVSKDOLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dihydroxy-5-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(2,4-dihydroxy-5-methoxyphenyl)ethanone
• 别名: 1-(2,4-Dihydroxy-5-methoxyphenyl)-ethanone; 1-(2,4-Dihydroxy-5-methoxyphenyl)ethanone; 2',4'-Dihydroxy-5'-methoxyacetophenone; 2,4-Dihydroxy-5-methoxyacetophenone

登记号

• CAS号: 7298-21-7
• PubChem SID: 162261921
• PubChem CID: 49850540

理论计算性质

• Acid pKa: 8.342853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4154731
• LogD (pH = 7.4): 1.3695596
• Log P: 1.4160914
• 摩尔折射率: 46.8858 cm^3
• 极化性: 17.841478 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow Solid