1-(3-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

• ChemBase编号: 311226
• 分子式: C16H13FO3
• 平均质量: 272.2710232
• 单一同位素质量: 272.0848725
• SMILES: c1(C(=O)CC(=O)c2cc(F)ccc2)c(ccc(c1)C)O
• Canonical SMILES: Fc1cccc(c1)C(=O)CC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C16H13FO3/c1-10-5-6-14(18)13(7-10)16(20)9-15(19)11-3-2-4-12(17)8-11/h2-8,18H,9H2,1H3
• InChIKey: WDTPYUPMJGKEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• 别名: 1-(3-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

登记号

• CAS号: 332103-25-0
• MDL号: MFCD20502994

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1797867
• LogD (pH = 7.4): 4.1695395
• Log P: 4.179919
• 摩尔折射率: 73.8605 cm^3
• 极化性: 27.594286 Å^3
• 极化表面积: 54.37 Å^2