2,2,3,3,4,4-hexafluoro-4-[(heptafluoropropan-2-yl)oxy]butanoic acid

• ChemBase编号: 99044
• 分子式: C7HF13O3
• 平均质量: 380.0602816
• 单一同位素质量: 379.97181075
• SMILES: O(C(C(C(C(=O)O)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OC(=O)C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF13O3/c8-2(9,1(21)22)3(10,11)7(19,20)23-4(12,5(13,14)15)6(16,17)18/h(H,21,22)
• InChIKey: HFUCGDPRBKRBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4-hexafluoro-4-[(heptafluoropropan-2-yl)oxy]butanoic acid
• IUPAC传统名: 2,2,3,3,4,4-hexafluoro-4-[(heptafluoropropan-2-yl)oxy]butanoic acid
• 别名: Perfluoro-6-methyl-5-oxaheptanoic acid; Perfluoro-4-isopropoxybutanoic acid

登记号

• CAS号: 801212-59-9
• PubChem SID: 162085344
• PubChem CID: 45075727

理论计算性质

• Acid pKa: -2.3094943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1674968
• LogD (pH = 7.4): 1.1674744
• Log P: 4.696942
• 摩尔折射率: 39.8052 cm^3
• 极化性: 15.630611 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: none°C
• 密度: 1.8

安全信息

• 保存注意事项: Corrosive