2-bromo-2-fluoroacetonitrile

• ChemBase ID: 93544
• Molecular Formular: C2HBrFN
• Molecular Mass: 137.9384432
• Monoisotopic Mass: 136.92763926
• SMILES: BrC(C#N)F
• Canonical SMILES: FC(C#N)Br
• InChI: InChI=1S/C2HBrFN/c3-2(4)1-5/h2H
• InChIKey: PABLWEPPFMSACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-fluoroacetonitrile
• IUPAC Traditional name: 2-bromo-2-fluoroacetonitrile
• Synonyms: Bromofluoroacetonitrile 97%

Database IDs

• CAS Number: 96449-14-8
• MDL Number: MFCD07784278
• PubChem SID: 162080229
• PubChem CID: 13537532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37652463
• LogD (pH = 7.4): 0.37652463
• Log P: 0.37652463
• Molar Refractivity: 19.4969 cm^3
• Polarizability: 7.363136 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic