1-(2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione

• ChemBase编号: 311224
• 分子式: C16H14O3
• 平均质量: 254.28056
• 单一同位素质量: 254.09429431
• SMILES: C(=O)(CC(=O)c1cc(ccc1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)CC(=O)c1ccccc1O
• InChI: InChI=1S/C16H14O3/c1-11-5-4-6-12(9-11)15(18)10-16(19)13-7-2-3-8-14(13)17/h2-9,17H,10H2,1H3
• InChIKey: SHMQLAKWILXZCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 420823-93-4
• MDL号: MFCD20502992

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.037079
• LogD (pH = 7.4): 4.026376
• Log P: 4.0372167
• 摩尔折射率: 73.6441 cm^3
• 极化性: 27.918839 Å^3
• 极化表面积: 54.37 Å^2