4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

• ChemBase编号: 97569
• 分子式: C7H7F9O2
• 平均质量: 294.1149088
• 单一同位素质量: 294.03023344
• SMILES: FC(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2
• InChIKey: FAQXMAJQQVDRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
• IUPAC传统名: 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
• 别名: 4,4,5,5,6,6,7,7,7-Nonafluoroheptane-1,2-diol; 1H,1H,2H,3H,3H-Perfluoroheptane-1,2-diol

登记号

• CAS号: 125070-38-4
• MDL号: MFCD03424478
• PubChem SID: 162084169
• PubChem CID: 2782554

理论计算性质

• Acid pKa: 14.124309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1784155
• LogD (pH = 7.4): 2.1784153
• Log P: 2.1784155
• 摩尔折射率: 38.1297 cm^3
• 极化性: 14.750366 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

• 沸点: 104-106°C/5mm

安全信息

• 保存注意事项: Irritant