1-(2,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 311713
• 分子式: C14H11FO3
• 平均质量: 246.2337432
• 单一同位素质量: 246.06922243
• SMILES: c1(C(=O)Cc2ccc(F)cc2)c(cc(cc1)O)O
• Canonical SMILES: Fc1ccc(cc1)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C14H11FO3/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,16,18H,7H2
• InChIKey: CXBCJNQNUZOTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(2,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethanone
• 别名: 1-(2,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethanone

登记号

• CAS号: 15485-70-8
• MDL号: MFCD00499158

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5488892
• LogD (pH = 7.4): 3.419971
• Log P: 3.5508044
• 摩尔折射率: 65.3609 cm^3
• 极化性: 24.547342 Å^3
• 极化表面积: 57.53 Å^2