4-bromo-1,1-difluorobut-1-ene

• ChemBase ID: 11842
• Molecular Formular: C4H5BrF2
• Molecular Mass: 170.9833064
• Monoisotopic Mass: 169.9542686
• SMILES: C(=CCCBr)(F)F
• Canonical SMILES: BrCCC=C(F)F
• InChI: InChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h2H,1,3H2
• InChIKey: WSIDFIREQDHYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1-difluorobut-1-ene
• IUPAC Traditional name: 4-bromo-1,1-difluorobut-1-ene
• Synonyms: 4,4-Difluorobut-3-en-1-yl bromide; 4-Bromo-1,1-difluorobut-1-ene 98%; 4-Bromo-1,1-difluorobut-1-ene 99%; 4-Bromo-1,1-difluorobut-1-ene

Database IDs

• CAS Number: 147804-02-2
• MDL Number: MFCD04038266
• PubChem SID: 160975149
• PubChem CID: 2782240

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.220571
• LogD (pH = 7.4): 2.220571
• Log P: 2.220571
• Molar Refractivity: 39.3431 cm^3
• Polarizability: 10.538903 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77.3°C; 97-98°C

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%