dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate

• ChemBase编号: 83633
• 分子式: C12H19O4P
• 平均质量: 258.250621
• 单一同位素质量: 258.10209572
• SMILES: P(=O)(C(c1ccc(cc1)CC)(O)C)(OC)OC
• Canonical SMILES: CCc1ccc(cc1)C(P(=O)(OC)OC)(O)C
• InChI: InChI=1S/C12H19O4P/c1-5-10-6-8-11(9-7-10)12(2,13)17(14,15-3)16-4/h6-9,13H,5H2,1-4H3
• InChIKey: CRRWWDNAWWSEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate
• IUPAC传统名: dimethyl 1-(4-ethylphenyl)-1-hydroxyethylphosphonate
• 别名: dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate

登记号

• MDL号: MFCD00442921
• PubChem SID: 162070750
• PubChem CID: 2780642

理论计算性质

• Acid pKa: 11.651595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7290373
• LogD (pH = 7.4): 2.7290132
• Log P: 2.7290375
• 摩尔折射率: 66.8205 cm^3
• 极化性: 26.603678 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true