1-(4-methylphenyl)-2-phenylethan-1-one

• ChemBase编号: 89289
• 分子式: C15H14O
• 平均质量: 210.27106
• 单一同位素质量: 210.10446507
• SMILES: O=C(c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H14O/c1-12-7-9-14(10-8-12)15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: RDBAEHHVVNBKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-2-phenylethan-1-one
• IUPAC传统名: 1-(4-methylphenyl)-2-phenylethanone
• 别名: Benzyl 4-methylphenyl ketone; 1-(4-Methylphenyl)-2-phenylethan-1-one; 4'-Methyl-2-phenylacetophenone; 1-(4-Methylphenyl)-2-phenylethanone; 2-Phenyl-1-(4-tolyl)ethanone; 4-Methyl-α-phenylacetophenone; 4-Methyldeoxybenzoin; 4’-Methyl-2-phenylacetophenone; NSC 20572; Benzyl p-Toluylketone

登记号

• CAS号: 2001-28-7
• MDL号: MFCD00017215
• PubChem SID: 162076170
• PubChem CID: 228016

理论计算性质

• Acid pKa: 16.242144
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8786545
• LogD (pH = 7.4): 3.8786545
• Log P: 3.8786545
• 摩尔折射率: 66.2239 cm^3
• 极化性: 25.473072 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pink Solid
• 熔点: 108-110°C

安全信息

• 保存注意事项: Irritant

参考文献

• Wu, Z., et al.: Bioorg. Med. Chem. Lett., 18, 2211 (2008)
• Gadad, A., et al.: Bioorg. Med. Chem., 16, 276 (2008)