2-bromo-2,3,3,3-tetrafluoropropanoyl fluoride

• ChemBase ID: 6483
• Molecular Formular: C3BrF5O
• Molecular Mass: 226.927516
• Monoisotopic Mass: 225.90526772
• SMILES: O=C(C(C(F)(F)F)(F)Br)F
• Canonical SMILES: FC(=O)C(C(F)(F)F)(Br)F
• InChI: InChI=1S/C3BrF5O/c4-2(6,1(5)10)3(7,8)9
• InChIKey: GHRAJKIIZHDCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3,3,3-tetrafluoropropanoyl fluoride
• IUPAC Traditional name: 2-bromo-2,3,3,3-tetrafluoropropanoyl fluoride
• Synonyms: 2-Bromo-2,3,3,3-tetrafluoropropionyl fluoride; 2-Bromo-2,3,3,3-tetrafluoropropanoyl fluoride 97%

Database IDs

• CAS Number: 6129-62-0
• MDL Number: MFCD00153724
• PubChem SID: 160969790
• PubChem CID: 2736386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1463878
• LogD (pH = 7.4): 2.1463878
• Log P: 2.1463878
• Molar Refractivity: 25.2805 cm^3
• Polarizability: 9.76277 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 31-33°C

Safety Information

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

Product Information

• Purity: 97%