1,3-dibromo-1,1-difluorobutane

• ChemBase ID: 8688
• Molecular Formular: C4H6Br2F2
• Molecular Mass: 251.8952464
• Monoisotopic Mass: 249.88043063
• SMILES: C(CC(C)Br)(Br)(F)F
• Canonical SMILES: CC(CC(Br)(F)F)Br
• InChI: InChI=1S/C4H6Br2F2/c1-3(5)2-4(6,7)8/h3H,2H2,1H3
• InChIKey: DYWJVIZPXZXUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-1,1-difluorobutane
• IUPAC Traditional name: 1,3-dibromo-1,1-difluorobutane
• Synonyms: 1,3-Dibromo-1,1-difluorobutane, tech.; 1,3-Dibromo-1,1-difluorobutane 97%

Database IDs

• CAS Number: 406-42-8
• MDL Number: MFCD00077496
• PubChem SID: 160971995
• PubChem CID: 2736759

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.624087
• LogD (pH = 7.4): 2.624087
• Log P: 2.624087
• Molar Refractivity: 36.2598 cm^3
• Polarizability: 14.02219 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C
• Boiling Point: 60-61°C/50mm
• Density: 1.8586
• Refractive Index: 1.4489

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 92%