2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid

• ChemBase编号: 310650
• 分子式: C15H13FO2
• 平均质量: 244.2609232
• 单一同位素质量: 244.08995788
• SMILES: C(=O)(c1c(Cc2cc(c(cc2)C)F)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H13FO2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
• InChIKey: NONIPMXEAJZBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid
• IUPAC传统名: 2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid
• 别名: 2-(3-fluoro-4-methylbenzyl)benzoic acid

登记号

• CAS号: 313505-74-7
• MDL号: MFCD00559268

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7026737
• LogD (pH = 7.4): 1.128996
• Log P: 4.378746
• 摩尔折射率: 68.309 cm^3
• 极化性: 25.431902 Å^3
• 极化表面积: 37.3 Å^2