1-(5-chloro-2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione

• ChemBase编号: 311227
• 分子式: C16H13ClO3
• 平均质量: 288.72562
• 单一同位素质量: 288.05532196
• SMILES: c1(C(=O)CC(=O)c2cc(ccc2)C)c(ccc(c1)Cl)O
• Canonical SMILES: Cc1cccc(c1)C(=O)CC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C16H13ClO3/c1-10-3-2-4-11(7-10)15(19)9-16(20)13-8-12(17)5-6-14(13)18/h2-8,18H,9H2,1H3
• InChIKey: GVPDHEGDQSUGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 420825-19-0
• MDL号: MFCD20502995

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.640828
• LogD (pH = 7.4): 4.6080866
• Log P: 4.6412616
• 摩尔折射率: 78.4489 cm^3
• 极化性: 29.78838 Å^3
• 极化表面积: 54.37 Å^2