1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol

• ChemBase ID: 99003
• Molecular Formular: C5HF9O
• Molecular Mass: 248.0464688
• Monoisotopic Mass: 247.98836863
• SMILES: FC(=C(C(C(F)(F)F)(C(F)(F)F)O)F)F
• Canonical SMILES: FC(=C(C(C(F)(F)F)(C(F)(F)F)O)F)F
• InChI: InChI=1S/C5HF9O/c6-1(2(7)8)3(15,4(9,10)11)5(12,13)14/h15H
• InChIKey: GPNSSQNOXHTBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol
• IUPAC Traditional name: 1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol
• Synonyms: 2-(Trifluorovinyl)hexafluoroisopropanol; 1,1,1,3,4,4-Hexafluoro-2-(trifluoromethyl)but-3-en-2-ol; Perfluoro-2-methylbut-3-en-2-ol 97+%

Database IDs

• CAS Number: 15052-92-3
• PubChem SID: 162085305
• PubChem CID: 17787022

CALCULATED PROPERTIES

• Acid pKa: 6.3635607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0053043
• LogD (pH = 7.4): 0.9910349
• Log P: 2.0609713
• Molar Refractivity: 39.1414 cm^3
• Polarizability: 10.521646 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86°C/760mm
• Density: 1.600

Safety Information

• Storage Warning: Corrosive