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

• ChemBase ID: 99047
• Molecular Formular: C5HF9O3
• Molecular Mass: 280.0452688
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid
• Synonyms: 2,2,3,3,4,4-Hexafluoro-4-(trifluoromethoxy)butanoic acid; Perfluoro-4-methoxybutanoic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 0.32161877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22528686
• LogD (pH = 7.4): 0.21577321
• Log P: 3.7451181
• Molar Refractivity: 25.7555 cm^3
• Polarizability: 11.798006 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive