4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid

• ChemBase编号: 97975
• 分子式: C7H5F9O2
• 平均质量: 292.0990288
• 单一同位素质量: 292.01458338
• SMILES: O=C(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)
• InChIKey: QWHCZVLZUPZGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
• IUPAC传统名: 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
• 别名: 4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic acid; 3-(Perfluorobut-1-yl)propanoic acid; 2H,2H,3H,3H-Perfluoroheptanoic acid

登记号

• CAS号: 80705-13-1
• PubChem SID: 162084452
• PubChem CID: 10803537

理论计算性质

• Acid pKa: 1.8983222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25964716
• LogD (pH = 7.4): -0.52135843
• Log P: 3.003505
• 摩尔折射率: 37.0725 cm^3
• 极化性: 14.15664 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant