dimethyl (2-hydroxypropan-2-yl)phosphonate

• ChemBase编号: 83635
• 分子式: C5H13O4P
• 平均质量: 168.128081
• 单一同位素质量: 168.05514553
• SMILES: P(=O)(C(O)(C)C)(OC)OC
• Canonical SMILES: COP(=O)(C(O)(C)C)OC
• InChI: InChI=1S/C5H13O4P/c1-5(2,6)10(7,8-3)9-4/h6H,1-4H3
• InChIKey: XKBAMTNWFFDMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl (2-hydroxypropan-2-yl)phosphonate
• IUPAC传统名: dimethyl 2-hydroxypropan-2-ylphosphonate
• 别名: dimethyl (1-hydroxy-1-methylethyl)phosphonate

登记号

• MDL号: MFCD00463188
• PubChem SID: 162070752
• PubChem CID: 2780645

理论计算性质

• Acid pKa: 12.529342
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13106838
• LogD (pH = 7.4): 0.13106519
• Log P: 0.13106842
• 摩尔折射率: 37.4799 cm^3
• 极化性: 15.372693 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true