1,1,1,2,3-pentafluorobutan-2-ol

• ChemBase编号: 110841
• 分子式: C4H5F5O
• 平均质量: 164.073916
• 单一同位素质量: 164.02605588
• SMILES: CC(F)C(O)(F)C(F)(F)F
• Canonical SMILES: CC(C(C(F)(F)F)(F)O)F
• InChI: InChI=1S/C4H5F5O/c1-2(5)3(6,10)4(7,8)9/h2,10H,1H3
• InChIKey: WIEDRIBSVFPBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,3-pentafluorobutan-2-ol
• IUPAC传统名: 1,1,1,2,3-pentafluorobutan-2-ol
• 别名: PENTAFLUOROBUTANOL-2

登记号

• PubChem SID: 162106405
• PubChem CID: 22146004

理论计算性质

• Acid pKa: 6.3859982
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6314692
• LogD (pH = 7.4): 0.6348287
• Log P: 1.6844978
• 摩尔折射率: 22.487 cm^3
• 极化性: 8.555831 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05216535

MP Biomedicals Rare Chemical collection