diethyl [4-(1,3-dioxolan-2-yl)phenyl]phosphonate

• ChemBase编号: 74921
• 分子式: C13H19O5P
• 平均质量: 286.260721
• 单一同位素质量: 286.09701034
• SMILES: P(=O)(c1ccc(cc1)C1OCCO1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)C1OCCO1)OCC
• InChI: InChI=1S/C13H19O5P/c1-3-17-19(14,18-4-2)12-7-5-11(6-8-12)13-15-9-10-16-13/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: CINQUYDQNZUQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [4-(1,3-dioxolan-2-yl)phenyl]phosphonate
• IUPAC传统名: diethyl 4-(1,3-dioxolan-2-yl)phenylphosphonate
• 别名: Diethyl[4-(1,3-dioxolan-2-yl)phenyl]phosphonate

登记号

• MDL号: MFCD01872492
• PubChem SID: 162039839
• PubChem CID: 2773704

理论计算性质

• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3572
• LogD (pH = 7.4): 2.3572
• Log P: 2.3572
• 摩尔折射率: 71.0874 cm^3
• 极化性: 28.556667 Å^3