ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate

• ChemBase编号: 95497
• 分子式: C10H18F3O5P
• 平均质量: 306.2158906
• 单一同位素质量: 306.08439497
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC(C)C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC(C)C)C
• InChI: InChI=1S/C10H18F3O5P/c1-5-16-9(14)8(10(11,12)13)18-19(4,15)17-6-7(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: BREMCRZJQVWKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate
• IUPAC传统名: ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate
• 别名: ethyl 3,3,3-trifluoro-2-{[isobutoxy(methyl)phosphoryl]oxy}propanoate

登记号

• MDL号: MFCD00430127
• PubChem SID: 162082146
• PubChem CID: 533733

理论计算性质

• Acid pKa: 13.541926
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1935003
• LogD (pH = 7.4): 2.1935
• Log P: 2.1935003
• 摩尔折射率: 60.6845 cm^3
• 极化性: 24.304276 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true