2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol

• ChemBase编号: 95392
• 分子式: C7H4F12O2
• 平均质量: 348.0862984
• 单一同位素质量: 348.00196801
• SMILES: OC(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C7H4F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1-2,20-21H
• InChIKey: CTPJWMXVKNDLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol
• 别名: 7H-Perfluoro-1-heptaldehyde hydrate; 1H,7H-Perfluoroheptane-1,1-diol 97%

登记号

• CAS号: 812-87-3
• MDL号: MFCD00155770
• PubChem SID: 162082041
• PubChem CID: 2776121

理论计算性质

• Acid pKa: 9.522452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.086707
• LogD (pH = 7.4): 3.0834877
• Log P: 3.0867484
• 摩尔折射率: 37.1916 cm^3
• 极化性: 15.184673 Å^3
• 极化表面积: 40.46 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

• 熔点: 67°C

安全信息

• 保存注意事项: Irritant