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

• ChemBase编号: 95493
• 分子式: C13H24F3O6P
• 平均质量: 364.2950306
• 单一同位素质量: 364.12625978
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)OCCCC
• InChI: InChI=1S/C13H24F3O6P/c1-4-7-9-20-23(18,21-10-8-5-2)22-11(13(14,15)16)12(17)19-6-3/h11H,4-10H2,1-3H3
• InChIKey: WEBLQRFRVPLHKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00398902
• PubChem SID: 162082142
• PubChem CID: 533813

理论计算性质

• Acid pKa: 13.48662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9093142
• LogD (pH = 7.4): 3.909314
• Log P: 3.9093142
• 摩尔折射率: 76.6437 cm^3
• 极化性: 30.457613 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true