3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol

• ChemBase编号: 98287
• 分子式: C7H5F11O
• 平均质量: 314.0964352
• 单一同位素质量: 314.0164752
• SMILES: OC(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C7H5F11O/c1-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H3
• InChIKey: QOYNEVFKTZVANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol
• 别名: 3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-2-ol

登记号

• MDL号: MFCD08460482
• PubChem SID: 162084733
• PubChem CID: 18994450

理论计算性质

• Acid pKa: 12.616601
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.655665
• LogD (pH = 7.4): 3.6556623
• Log P: 3.6556652
• 摩尔折射率: 36.8022 cm^3
• 极化性: 14.251561 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