2-bromo-2,2-difluoroacetyl fluoride

• ChemBase ID: 93302
• Molecular Formular: C2BrF3O
• Molecular Mass: 176.9200096
• Monoisotopic Mass: 175.90846128
• SMILES: FC(=O)C(Br)(F)F
• Canonical SMILES: FC(=O)C(Br)(F)F
• InChI: InChI=1S/C2BrF3O/c3-2(5,6)1(4)7
• InChIKey: REOFZGQDJKOKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroacetyl fluoride
• IUPAC Traditional name: 2-bromo-2,2-difluoroacetyl fluoride
• Synonyms: 1-Bromo-2-oxo-1,1,2-trifluoroethane; Bromo(difluoro)acetyl fluoride 97%

Database IDs

• CAS Number: 38126-07-7
• MDL Number: MFCD00153689
• PubChem SID: 162079987
• PubChem CID: 2773284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5117828
• LogD (pH = 7.4): 1.5117828
• Log P: 1.5117828
• Molar Refractivity: 20.5207 cm^3
• Polarizability: 7.8655763 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -2°C

Safety Information

• Storage Warning: Corrosive/Flammable/Irritant/Moisture Sensitive/Store under Argon