2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid

• ChemBase编号: 306628
• 分子式: C12H14O2
• 平均质量: 190.23836
• 单一同位素质量: 190.09937969
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-11(2)8-12(11,10(13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: LWXTZDYJBKYJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-1-phenylcyclopropanecarboxylic acid

登记号

• CAS号: 33795-08-3
• MDL号: MFCD02632333

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8319606
• LogD (pH = 7.4): 0.059395675
• Log P: 2.833335
• 摩尔折射率: 53.6626 cm^3
• 极化性: 21.15321 Å^3
• 极化表面积: 37.3 Å^2