1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2,2,2-trifluoroacetate

• ChemBase编号: 17956
• 分子式: C6F12O2
• 平均质量: 332.0438384
• 单一同位素质量: 331.97066788
• SMILES: C(=O)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6F12O2/c7-2(8,9)1(19)20-3(4(10,11)12,5(13,14)15)6(16,17)18
• InChIKey: FXSOHPXIFIETIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2,2,2-trifluoroacetate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2,2,2-trifluoroacetate
• 别名: Perfluoro-t-butyl trifluoroacetate

登记号

• MDL号: MFCD00427759
• PubChem SID: 160981263
• PubChem CID: 21451215

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9037015
• LogD (pH = 7.4): 3.9037015
• Log P: 3.9037015
• 摩尔折射率: 34.3331 cm^3
• 极化性: 13.238619 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: false