2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid

• ChemBase编号: 99047
• 分子式: C5HF9O3
• 平均质量: 280.0452688
• 单一同位素质量: 279.97819787
• SMILES: O=C(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)
• InChIKey: CZTBTZZANBJSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid
• IUPAC传统名: 2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid
• 别名: 2,2,3,3,4,4-Hexafluoro-4-(trifluoromethoxy)butanoic acid; Perfluoro-4-methoxybutanoic acid

登记号

• CAS号: 863090-89-5
• PubChem SID: 162085346
• PubChem CID: 12498036

理论计算性质

• Acid pKa: 0.32161877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22528686
• LogD (pH = 7.4): 0.21577321
• Log P: 3.7451181
• 摩尔折射率: 25.7555 cm^3
• 极化性: 11.798006 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: none°C

安全信息

• 保存注意事项: Corrosive