2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase编号: 277385
• 分子式: C11H11F3O2
• 平均质量: 232.1990496
• 单一同位素质量: 232.07111425
• SMILES: C(c1cc(CC(C(=O)O)C)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O2/c1-7(10(15)16)5-8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H,15,16)
• InChIKey: UVYGEBYOPXXJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC传统名: 2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
• 别名: 2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

登记号

• MDL号: MFCD12794485
• PubChem SID: 164333295
• PubChem CID: 23374603

理论计算性质

• Acid pKa: 4.108356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0706267
• LogD (pH = 7.4): 0.38272965
• Log P: 3.4763975
• 摩尔折射率: 52.5148 cm^3
• 极化性: 19.411894 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.095

产品相关信息

• 纯度: 95%