2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane

• ChemBase编号: 97486
• 分子式: C6F12O2
• 平均质量: 332.0438384
• 单一同位素质量: 331.97066788
• SMILES: O1C(C(OC(C1(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C1(F)OC(F)(F)C(OC1(F)F)(F)C(F)(F)F)(F)F
• InChI: InChI=1S/C6F12O2/c7-1(3(9,10)11)5(15,16)20-2(8,4(12,13)14)6(17,18)19-1
• InChIKey: NCWPXDOVVTVZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane
• IUPAC传统名: 2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane
• 别名: Hexafluoropropylene oxide dimer

登记号

• MDL号: MFCD08458099
• PubChem SID: 162084093
• PubChem CID: 23174746

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7733464
• LogD (pH = 7.4): 4.7733464
• Log P: 4.7733464
• 摩尔折射率: 33.6306 cm^3
• 极化性: 13.166081 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Flammable