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

• ChemBase ID: 99044
• Molecular Formular: C7HF13O3
• Molecular Mass: 380.0602816
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4-hexafluoro-4-[(heptafluoropropan-2-yl)oxy]butanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4-hexafluoro-4-[(heptafluoropropan-2-yl)oxy]butanoic acid
• Synonyms: Perfluoro-6-methyl-5-oxaheptanoic acid; Perfluoro-4-isopropoxybutanoic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -2.3094943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1674968
• LogD (pH = 7.4): 1.1674744
• Log P: 4.696942
• Molar Refractivity: 39.8052 cm^3
• Polarizability: 15.630611 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C
• Density: 1.8

Safety Information

• Storage Warning: Corrosive