2-bromo-2,2-difluoroacetyl bromide

• ChemBase ID: 100166
• Molecular Formular: C2Br2F2O
• Molecular Mass: 237.8256064
• Monoisotopic Mass: 235.82839506
• SMILES: BrC(=O)C(Br)(F)F
• Canonical SMILES: BrC(=O)C(Br)(F)F
• InChI: InChI=1S/C2Br2F2O/c3-1(7)2(4,5)6
• InChIKey: FRTUTWXODRBCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroacetyl bromide
• IUPAC Traditional name: 2-bromo-2,2-difluoroacetyl bromide
• Synonyms: 1,2-Dibromo-1,1-difluoro-2-oxoethane; Bromo(difluoro)acetyl bromide 97%

Database IDs

• CAS Number: 1796-12-9
• MDL Number: MFCD00153688
• PubChem SID: 162086347
• PubChem CID: 2736257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9494247
• LogD (pH = 7.4): 1.9494247
• Log P: 1.9494247
• Molar Refractivity: 27.7546 cm^3
• Polarizability: 11.014556 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-79°C

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Stench/Moisture Sensitive/Light Sensitive/Keep Cold/Store under Argon