2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane

• ChemBase编号: 97585
• 分子式: C7H5F9O
• 平均质量: 276.0996288
• 单一同位素质量: 276.01966876
• SMILES: O1CC1CC(C(F)(F)F)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(CC1OC1)F)(F)F
• InChI: InChI=1S/C7H5F9O/c8-4(6(11,12)13,1-3-2-17-3)5(9,10)7(14,15)16/h3H,1-2H2
• InChIKey: SYBLPUZYAVFTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane
• IUPAC传统名: 2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane
• 别名: 4,5,5,6,6,6-Hexafluoro-2-(trifluoromethyl)butyl epoxide 97%

登记号

• MDL号: MFCD00155856
• PubChem SID: 162084183
• PubChem CID: 2775048

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.868112
• LogD (pH = 7.4): 2.868112
• Log P: 2.868112
• 摩尔折射率: 35.3073 cm^3
• 极化性: 13.42886 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant