4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid

• ChemBase编号: 99336
• 分子式: C6H5F7O2
• 平均质量: 242.0915224
• 单一同位素质量: 242.01777694
• SMILES: FC(F)(C(C(F)(F)F)(F)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)
• InChIKey: ZKMKCYOZMOVHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
• IUPAC传统名: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
• 别名: 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)valeric acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentanoic acid 97%

登记号

• CAS号: 243139-62-0
• MDL号: MFCD00155991
• PubChem SID: 162085609
• PubChem CID: 2776799

理论计算性质

• Acid pKa: 2.6713362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48053133
• LogD (pH = 7.4): -1.2329553
• Log P: 2.2699003
• 摩尔折射率: 32.5682 cm^3
• 极化性: 12.268888 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive