1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-ol

• ChemBase ID: 12176
• Molecular Formular: C5H4F6O
• Molecular Mass: 194.0750792
• Monoisotopic Mass: 194.01663407
• SMILES: C(C(F)(F)F)(C(F)(F)F)(O)C=C
• Canonical SMILES: C=CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C5H4F6O/c1-2-3(12,4(6,7)8)5(9,10)11/h2,12H,1H2
• InChIKey: VUSMHPJJFLCUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-ol
• Synonyms: 2-Vinylhexafluoroisopropanol; 2-Vinylhexafluoroisopropanol; 1,1,1-Trifluoro-2-(trifluoromethyl)but-3-en-2-ol

Database IDs

• CAS Number: 19701-19-0
• MDL Number: MFCD04038371
• PubChem SID: 160975483
• PubChem CID: 3787958

CALCULATED PROPERTIES

• Acid pKa: 7.6213593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1031325
• LogD (pH = 7.4): 1.9023588
• Log P: 2.106401
• Molar Refractivity: 27.884 cm^3
• Polarizability: 10.071786 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 99%