1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one

• ChemBase编号: 79917
• 分子式: C15H14O2
• 平均质量: 226.27046
• 单一同位素质量: 226.09937969
• SMILES: O=C(c1cc(ccc1O)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)Cc1ccccc1)O
• InChI: InChI=1S/C15H14O2/c1-11-7-8-14(16)13(9-11)15(17)10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• InChIKey: LKOPRDNSXNVRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one
• IUPAC传统名: 1-(2-hydroxy-5-methylphenyl)-2-phenylethanone
• 别名: 1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one

登记号

• MDL号: MFCD00082971
• PubChem SID: 162044680
• PubChem CID: 585551

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.225085
• LogD (pH = 7.4): 4.2247205
• Log P: 4.225089
• 摩尔折射率: 68.2048 cm^3
• 极化性: 26.037966 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.467781