5-bromo-5,5-difluoropenta-1,3-diene

• ChemBase ID: 93355
• Molecular Formular: C5H5BrF2
• Molecular Mass: 182.9940064
• Monoisotopic Mass: 181.9542686
• SMILES: BrC(/C=C/C=C)(F)F
• Canonical SMILES: C=C/C=C/C(Br)(F)F
• InChI: InChI=1S/C5H5BrF2/c1-2-3-4-5(6,7)8/h2-4H,1H2
• InChIKey: QZKMNPPXJMOFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-5,5-difluoropenta-1,3-diene
• IUPAC Traditional name: 5-bromo-5,5-difluoropenta-1,3-diene
• Synonyms: 5-Bromo-5,5-difluoro-1,3-pentadiene

Database IDs

• MDL Number: MFCD00153696
• PubChem SID: 162080040
• PubChem CID: 5702820

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.742146
• LogD (pH = 7.4): 2.742146
• Log P: 2.742146
• Molar Refractivity: 34.5437 cm^3
• Polarizability: 12.043235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable