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

• ChemBase编号: 306689
• 分子式: C12H12O3
• 平均质量: 204.22188
• 单一同位素质量: 204.07864424
• SMILES: C(#Cc1cc(C(=O)O)ccc1)C(O)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C12H12O3/c1-12(2,15)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8,15H,1-2H3,(H,13,14)
• InChIKey: VKXLALQKRXWOJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 878742-28-0
• MDL号: MFCD09037914

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47463173
• LogD (pH = 7.4): -1.1538709
• Log P: 2.0344746
• 摩尔折射率: 54.819 cm^3
• 极化性: 21.377699 Å^3
• 极化表面积: 57.53 Å^2