4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-1-ol

• ChemBase编号: 97587
• 分子式: C7H7F9O
• 平均质量: 278.1155088
• 单一同位素质量: 278.03531882
• SMILES: FC(C(CCCO)(C(C(F)(F)F)(F)F)F)(F)F
• Canonical SMILES: OCCCC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H7F9O/c8-4(2-1-3-17,6(11,12)13)5(9,10)7(14,15)16/h17H,1-3H2
• InChIKey: WHNVWOCZLNZDCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00155859
• PubChem SID: 162084185
• PubChem CID: 2775052

理论计算性质

• Acid pKa: 15.968374
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8541062
• LogD (pH = 7.4): 2.8541062
• Log P: 2.8541062
• 摩尔折射率: 37.4995 cm^3
• 极化性: 13.972614 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 83-84°C/35mm

安全信息

• 保存注意事项: Irritant