2,3,3,3-tetrafluoropropanoyl bromide

• ChemBase ID: 93604
• Molecular Formular: C3HBrF4O
• Molecular Mass: 208.9370528
• Monoisotopic Mass: 207.91468953
• SMILES: O=C(C(C(F)(F)F)F)Br
• Canonical SMILES: FC(C(F)(F)F)C(=O)Br
• InChI: InChI=1S/C3HBrF4O/c4-2(9)1(5)3(6,7)8/h1H
• InChIKey: ROEJWJRJEMOALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoropropanoyl bromide
• IUPAC Traditional name: 2,3,3,3-tetrafluoropropanoyl bromide
• Synonyms: 2,3,3,3-Tetrafluoropropanoyl bromide

Database IDs

• CAS Number: 61444-66-4
• MDL Number: MFCD04037550
• PubChem SID: 162080289
• PubChem CID: 44717280

CALCULATED PROPERTIES

• Acid pKa: 9.461053
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7008855
• LogD (pH = 7.4): 1.6971792
• Log P: 1.700933
• Molar Refractivity: 24.3066 cm^3
• Polarizability: 9.614379 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive