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

• ChemBase编号: 99332
• 分子式: C6H5F7O3
• 平均质量: 258.0909224
• 单一同位素质量: 258.01269156
• SMILES: OC(=O)CCC(OC(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H5F7O3/c7-4(5(8,9)10,2-1-3(14)15)16-6(11,12)13/h1-2H2,(H,14,15)
• InChIKey: RNKVRXPFNPPBHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09258993
• PubChem SID: 162085605
• PubChem CID: 2776779

理论计算性质

• Acid pKa: 2.6282384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2877901
• LogD (pH = 7.4): -0.43150285
• Log P: 3.0737982
• 摩尔折射率: 30.4757 cm^3
• 极化性: 13.107414 Å^3
• 极化表面积: 46.53 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: Corrosive