(3-phenylpentan-3-yl)phosphonate

• ChemBase编号: 179995
• 分子式: C11H15O3P--
• 平均质量: 226.208761
• 单一同位素质量: 226.07588097
• SMILES: C(c1ccccc1)(P(=O)([O-])[O-])(CC)CC
• Canonical SMILES: CCC(P(=O)([O-])[O-])(c1ccccc1)CC
• InChI: InChI=1S/C11H17O3P/c1-3-11(4-2,15(12,13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,14)/p-2
• InChIKey: KGAQNLFNIMUXCK-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: (3-phenylpentan-3-yl)phosphonate
• IUPAC传统名: 3-phenylpentan-3-ylphosphonate
• 别名: Diethyl-benzyl -phosphonate

登记号

• CAS号: 1080-32-6
• PubChem SID: 164235905
• PubChem CID: 26343947

理论计算性质

• Acid pKa: 1.6236902
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14548633
• LogD (pH = 7.4): -0.22879216
• Log P: 2.1498718
• 摩尔折射率: 58.0236 cm^3
• 极化性: 23.482815 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true