(3,4-dimethylphenyl)(thiophen-2-yl)methanone

• ChemBase编号: 311550
• 分子式: C13H12OS
• 平均质量: 216.29878
• 单一同位素质量: 216.060886
• SMILES: C(=O)(c1sccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)C(=O)c1cccs1
• InChI: InChI=1S/C13H12OS/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-8H,1-2H3
• InChIKey: NULMBVQLHKQESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dimethylphenyl)(thiophen-2-yl)methanone
• IUPAC传统名: (3,4-dimethylphenyl)(thiophen-2-yl)methanone
• 别名: (3,4-dimethylphenyl)(2-thienyl)methanone

登记号

• CAS号: 915923-80-7
• MDL号: MFCD08691764

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.372323
• LogD (pH = 7.4): 4.372323
• Log P: 4.372323
• 摩尔折射率: 63.6058 cm^3
• 极化性: 24.17189 Å^3
• 极化表面积: 17.07 Å^2