4-(3-methylphenoxy)benzoic acid

• ChemBase编号: 307767
• 分子式: C14H12O3
• 平均质量: 228.24328
• 单一同位素质量: 228.07864424
• SMILES: C(=O)(c1ccc(Oc2cc(ccc2)C)cc1)O
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: XBZMSARMROSBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)benzoic acid
• IUPAC传统名: 4-(3-methylphenoxy)benzoic acid
• 别名: 4-(3-methylphenoxy)benzoic acid

登记号

• CAS号: 62507-85-1
• MDL号: MFCD02068131

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4188564
• LogD (pH = 7.4): 0.6806593
• Log P: 3.6445372
• 摩尔折射率: 64.5962 cm^3
• 极化性: 24.739645 Å^3
• 极化表面积: 46.53 Å^2