4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid

• ChemBase编号: 306688
• 分子式: C12H12O3
• 平均质量: 204.22188
• 单一同位素质量: 204.07864424
• SMILES: C(#Cc1ccc(C(=O)O)cc1)C(O)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C12H12O3/c1-12(2,15)8-7-9-3-5-10(6-4-9)11(13)14/h3-6,15H,1-2H3,(H,13,14)
• InChIKey: JBLUITWCDABZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid

登记号

• CAS号: 63165-02-6
• MDL号: MFCD00168835

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.728155
• LogD (pH = 7.4): -0.99004346
• Log P: 2.0344746
• 摩尔折射率: 54.819 cm^3
• 极化性: 21.377687 Å^3
• 极化表面积: 57.53 Å^2