2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 121529
• 分子式: C16H16O4
• 平均质量: 272.29584
• 单一同位素质量: 272.10485899
• SMILES: C(C(=O)OCCO)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OCCOC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C16H16O4/c17-11-12-20-15(18)16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17,19H,11-12H2
• InChIKey: CLHOVMVZRDSMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate
• 别名: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate

登记号

• PubChem SID: 162215882
• PubChem CID: 1911032

理论计算性质

• Acid pKa: 11.0500145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0133379
• LogD (pH = 7.4): 2.013242
• Log P: 2.013339
• 摩尔折射率: 74.5435 cm^3
• 极化性: 29.277596 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true