1-bromo-1,2-difluoropenta-1,4-diene

• ChemBase ID: 11844
• Molecular Formular: C5H5BrF2
• Molecular Mass: 182.9940064
• Monoisotopic Mass: 181.9542686
• SMILES: C(=C(\CC=C)/F)(\F)/Br
• Canonical SMILES: F/C(=C(\Br)/F)/CC=C
• InChI: InChI=1S/C5H5BrF2/c1-2-3-4(7)5(6)8/h2H,1,3H2/b5-4+
• InChIKey: JVBBHFCPHKUCMW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,2-difluoropenta-1,4-diene; (4Z)-5-bromo-4,5-difluoropenta-1,4-diene
• IUPAC Traditional name: 1-bromo-1,2-difluoropenta-1,4-diene; (4Z)-5-bromo-4,5-difluoropenta-1,4-diene
• Synonyms: 1-Bromo-1,2-difluoro-1,4-pentadiene

Database IDs

• CAS Number: 1730-24-1
• MDL Number: MFCD06246019
• PubChem SID: 160975151
• PubChem CID: 2778235

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.314898
• LogD (pH = 7.4): 2.314898
• Log P: 2.314898
• Molar Refractivity: 43.5407 cm^3
• Polarizability: 12.046732 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C
• Density: 1.463
• Refractive Index: 1.4323

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%