4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol

• ChemBase编号: 97590
• 分子式: C7H5F9O
• 平均质量: 276.0996288
• 单一同位素质量: 276.01966876
• SMILES: FC(C(/C=C/CO)(C(C(F)(F)F)(F)F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O/c8-4(2-1-3-17,6(11,12)13)5(9,10)7(14,15)16/h1-2,17H,3H2
• InChIKey: ICPWRRKQWSNHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol
• IUPAC传统名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol
• 别名: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol 97%

登记号

• MDL号: MFCD09998170
• PubChem SID: 162084188
• PubChem CID: 5708540

理论计算性质

• Acid pKa: 15.621537
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8039994
• LogD (pH = 7.4): 2.8039994
• Log P: 2.8039994
• 摩尔折射率: 38.3081 cm^3
• 极化性: 13.717396 Å^3
• 极化表面积: 20.23 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