1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane

• ChemBase编号: 98845
• 分子式: C8F18
• 平均质量: 438.0568576
• 单一同位素质量: 437.97125796
• SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8F18/c9-3(10,11)1(4(12,13)14,5(15,16)17)2(6(18,19)20,7(21,22)23)8(24,25)26
• InChIKey: WPAUSINXKWMLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane
• IUPAC传统名: 1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane
• 别名: Perfluoro(2,2,3,3-tetramethylbutane) 97%

登记号

• CAS号: 39902-62-0
• MDL号: MFCD00153265
• PubChem SID: 162085198
• PubChem CID: 2776374

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.6026955
• LogD (pH = 7.4): 5.6026955
• Log P: 5.6026955
• 摩尔折射率: 43.8486 cm^3
• 极化性: 16.307503 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 39-40°C
• 沸点: 105°C

安全信息

• 保存注意事项: Irritant