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

• ChemBase ID: 98570
• Molecular Formular: C4H3BrF4
• Molecular Mass: 206.9642328
• Monoisotopic Mass: 205.93542498
• SMILES: F/C(=C\Br)/CC(F)(F)F
• Canonical SMILES: Br/C=C(/CC(F)(F)F)\F
• InChI: InChI=1S/C4H3BrF4/c5-2-3(6)1-4(7,8)9/h2H,1H2
• InChIKey: TZTXFKUJDWKMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4,4,4-tetrafluorobut-1-ene
• IUPAC Traditional name: 1-bromo-2,4,4,4-tetrafluorobut-1-ene
• Synonyms: (1Z)-1-Bromo-2,4,4,4-tetrafluorobut-1-ene

Database IDs

• CAS Number: 933600-87-4
• PubChem SID: 162084974
• PubChem CID: 52991883

CALCULATED PROPERTIES

• Acid pKa: 15.402871
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9972976
• LogD (pH = 7.4): 1.9972976
• Log P: 1.9972976
• Molar Refractivity: 28.781 cm^3
• Polarizability: 10.679896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant