2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid

• ChemBase编号: 87188
• 分子式: C11H8O5
• 平均质量: 220.17822
• 单一同位素质量: 220.03717336
• SMILES: O=C(c1ccccc1C(=O)OC(C#C)O)O
• Canonical SMILES: C#CC(OC(=O)c1ccccc1C(=O)O)O
• InChI: InChI=1S/C11H8O5/c1-2-9(12)16-11(15)8-6-4-3-5-7(8)10(13)14/h1,3-6,9,12H,(H,13,14)
• InChIKey: WAUGKQWSQAUKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
• 别名: 3-Butyn-2-ol hydrogen phthalate; 2-{[(1-Hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid

登记号

• CAS号: 42969-62-0
• MDL号: MFCD08445611
• PubChem SID: 162074304
• PubChem CID: 44119320

理论计算性质

• Acid pKa: 3.0735626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8969255
• LogD (pH = 7.4): -1.9672192
• Log P: 1.4981648
• 摩尔折射率: 53.9496 cm^3
• 极化性: 20.389826 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true