trifluoro(1,2-13C2)acetyl 2,2,2-trifluoro(1,2-13C2)acetate

• ChemBase编号: 179038
• 分子式: C4F6O3
• 平均质量: 214.00203855
• 单一同位素质量: 213.98858253
• SMILES: [13C](=O)(O[13C](=O)[13C](F)(F)F)[13C](F)(F)F
• Canonical SMILES: O=[13C]([13C](F)(F)F)O[13C](=O)[13C](F)(F)F
• InChI: InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10/i1+1,2+1,3+1,4+1
• InChIKey: QAEDZJGFFMLHHQ-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: trifluoro(1,2-^1^3C₂)acetyl 2,2,2-trifluoro(1,2-^1^3C₂)acetate
• IUPAC传统名: trifluoro(1,2-^1^3C₂)acetyl 2,2,2-trifluoro(1,2-^1^3C₂)acetate
• 别名: 2,2,2-Trifluoroacetic Acid 1,1'-Anhydride-13C4; Trifluoroacetic Acid Anhydride-13C4; 2,2,2-Trifluoroacetic Anhydride-13C4; Bis(trifluoroacetic) Anhydride-13C4; Hexafluoroacetic Anhydride-13C4; NSC 96965-13C4; Perfluoroacetic Anhydride-13C4; Trifluoroacetyl Anhydride-13C4; Trifluoroacetic Anhydride-13C4

登记号

• PubChem SID: 164234948
• PubChem CID: 71752747

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9521378
• LogD (pH = 7.4): 1.9521378
• Log P: 1.9521378
• 摩尔折射率: 24.1024 cm^3
• 极化性: 9.386645 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T786422

It is used to the esterification of cholesterol and phenol.

参考文献

• Dauvergne, J., et al.: Tetrahedr. Lett., 45, 43 (2004)