2,4,4,4-tetrafluorobut-1-ene

• ChemBase ID: 100834
• Molecular Formular: C4H4F4
• Molecular Mass: 128.0681728
• Monoisotopic Mass: 128.02491301
• SMILES: FC(=C)CC(F)(F)F
• Canonical SMILES: FC(=C)CC(F)(F)F
• InChI: InChI=1S/C4H4F4/c1-3(5)2-4(6,7)8/h1-2H2
• InChIKey: DKSYJUPLFVFPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4,4-tetrafluorobut-1-ene
• IUPAC Traditional name: 2,4,4,4-tetrafluorobut-1-ene
• Synonyms: 2,4,4,4-Tetrafluorobut-1-ene 98%

Database IDs

• CAS Number: 721946-02-7
• MDL Number: MFCD07784201
• PubChem SID: 162086686
• PubChem CID: 11983797

CALCULATED PROPERTIES

• Acid pKa: 16.080534
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5054182
• LogD (pH = 7.4): 1.5054182
• Log P: 1.5054182
• Molar Refractivity: 21.1614 cm^3
• Polarizability: 7.427505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 29-31°C

Safety Information

• Storage Warning: Flammable