2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid

• ChemBase编号: 93600
• 分子式: C8HF15O3
• 平均质量: 430.067788
• 单一同位素质量: 429.96861719
• SMILES: FC(C(C(C(C(OC(C(F)(F)F)(C(=O)O)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8HF15O3/c9-2(1(24)25,6(16,17)18)26-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h(H,24,25)
• InChIKey: JEDHLIXWSMGAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid
• IUPAC传统名: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid
• 别名: 2-Perfluoropentoxy-2,3,3,3-tetrafluoropropanoic acid; 2,3,3,3-Tetrafluoro-2-(undecafluoropentoxy)propionic acid

登记号

• MDL号: MFCD04039193
• PubChem SID: 162080285
• PubChem CID: 2782558

理论计算性质

• Acid pKa: -5.369116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8681171
• LogD (pH = 7.4): 1.8681167
• Log P: 1.9541427
• 摩尔折射率: 44.4732 cm^3
• 极化性: 17.54713 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive