2,4,4,4-tetrafluorobut-2-en-1-ol

• ChemBase ID: 98998
• Molecular Formular: C4H4F4O
• Molecular Mass: 144.0675728
• Monoisotopic Mass: 144.01982763
• SMILES: FC(/C=C(\F)/CO)(F)F
• Canonical SMILES: OC/C(=C/C(F)(F)F)/F
• InChI: InChI=1S/C4H4F4O/c5-3(2-9)1-4(6,7)8/h1,9H,2H2
• InChIKey: GYJBBVSZSOKWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4,4-tetrafluorobut-2-en-1-ol
• IUPAC Traditional name: 2,4,4,4-tetrafluorobut-2-en-1-ol
• Synonyms: (2Z)-1-Hydroxy-2,4,4,4-tetrafluorobut-2-ene; (2Z)-2,4,4,4-Tetrafluorobut-2-en-1-ol 97+%

Database IDs

• CAS Number: 91600-37-2
• MDL Number: MFCD07784255
• PubChem SID: 162085300
• PubChem CID: 13262954

CALCULATED PROPERTIES

• Acid pKa: 13.89107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7391552
• LogD (pH = 7.4): 0.73915505
• Log P: 0.7391552
• Molar Refractivity: 24.1578 cm^3
• Polarizability: 8.204857 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/28mm

Safety Information

• Storage Warning: Flammable/Irritant