ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

• ChemBase编号: 95480
• 分子式: C9H16F3O6P
• 平均质量: 308.1887106
• 单一同位素质量: 308.06365952
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC)OCC
• InChI: InChI=1S/C9H16F3O6P/c1-4-15-8(13)7(9(10,11)12)18-19(14,16-5-2)17-6-3/h7H,4-6H2,1-3H3
• InChIKey: XEZTTYBRBJYINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00829360
• PubChem SID: 162082129
• PubChem CID: 383648

理论计算性质

• Acid pKa: 13.48662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9751321
• LogD (pH = 7.4): 1.9751318
• Log P: 1.9751321
• 摩尔折射率: 58.3937 cm^3
• 极化性: 23.328983 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true