3,3,4,4,5,5,6,6-octafluorohexan-2-ol

• ChemBase编号: 109239
• 分子式: C6H6F8O
• 平均质量: 246.0984656
• 单一同位素质量: 246.02909057
• SMILES: CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
• Canonical SMILES: CC(C(C(C(C(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C6H6F8O/c1-2(15)4(9,10)6(13,14)5(11,12)3(7)8/h2-3,15H,1H3
• InChIKey: DPZBQJKAKIFNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6-octafluorohexan-2-ol
• IUPAC传统名: 3,3,4,4,5,5,6,6-octafluorohexan-2-ol
• 别名: 2,2,3,3,4,4,5,5-OCTAFLUORO-1-METHYLPENTANOL-1

登记号

• PubChem SID: 162106255
• PubChem CID: 14272329

理论计算性质

• Acid pKa: 12.616633
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4662619
• LogD (pH = 7.4): 2.4662592
• Log P: 2.4662619
• 摩尔折射率: 31.2445 cm^3
• 极化性: 12.200598 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05210311

MP Biomedicals Rare Chemical collection