5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol

• ChemBase编号: 93365
• 分子式: C5H4ClF7O
• 平均质量: 248.5264824
• 单一同位素质量: 247.98388997
• SMILES: OCC(C(F)C(F)(F)C(Cl)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(Cl)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C5H4ClF7O/c6-5(12,13)4(10,11)2(7)3(8,9)1-14/h2,14H,1H2
• InChIKey: ADUBAWNWJNFSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol
• IUPAC传统名: 5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol
• 别名: 5-Chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol 97%

登记号

• MDL号: MFCD00155665
• PubChem SID: 162080050
• PubChem CID: 2773785

理论计算性质

• Acid pKa: 12.7329645
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.305248
• LogD (pH = 7.4): 2.305246
• Log P: 2.305248
• 摩尔折射率: 32.1526 cm^3
• 极化性: 12.419585 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

分子性质

安全信息

• 保存注意事项: Irritant