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

• ChemBase编号: 310799
• 分子式: C14H12O4
• 平均质量: 244.24268
• 单一同位素质量: 244.07355886
• SMILES: c1(C(=O)CC(=O)c2occc2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)CC(=O)c1ccco1)O
• InChI: InChI=1S/C14H12O4/c1-9-4-5-11(15)10(7-9)12(16)8-13(17)14-3-2-6-18-14/h2-7,15H,8H2,1H3
• InChIKey: AMIGZFMVJSRNEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 51379-25-0
• MDL号: MFCD20502981

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.09688
• LogD (pH = 7.4): 3.0533786
• Log P: 3.0974636
• 摩尔折射率: 66.035 cm^3
• 极化性: 24.815582 Å^3
• 极化表面积: 67.51 Å^2