ethyl 2-{[butoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase编号: 95494
• 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)(OCCCC)C
• Canonical SMILES: CCCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)C
• InChI: InChI=1S/C10H18F3O5P/c1-4-6-7-17-19(3,15)18-8(10(11,12)13)9(14)16-5-2/h8H,4-7H2,1-3H3
• InChIKey: BBBFSMOJRZSRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[butoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-{[butoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• 别名: ethyl 2-{[butoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00566143
• PubChem SID: 162082143
• PubChem CID: 533732

理论计算性质

• Acid pKa: 13.541926
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2328389
• LogD (pH = 7.4): 2.2328386
• Log P: 2.2328389
• 摩尔折射率: 60.8139 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: 10
• 里宾斯基五规则: true