2-bromo-2,2-difluoroacetonitrile

• ChemBase ID: 11840
• Molecular Formular: C2BrF2N
• Molecular Mass: 155.9289064
• Monoisotopic Mass: 154.91821745
• SMILES: C(#N)C(F)(F)Br
• Canonical SMILES: N#CC(Br)(F)F
• InChI: InChI=1S/C2BrF2N/c3-2(4,5)1-6
• InChIKey: PWSYCGWXKUPFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroacetonitrile
• IUPAC Traditional name: 2-bromo-2,2-difluoroacetonitrile
• Synonyms: Bromodifluoroacetonitrile

Database IDs

• CAS Number: 7601-99-2
• MDL Number: MFCD04038300
• PubChem SID: 160975147
• PubChem CID: 2782238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3239912
• LogD (pH = 7.4): 1.3239912
• Log P: 1.3239912
• Molar Refractivity: 20.2765 cm^3
• Polarizability: 7.480916 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 3-5°C

Safety Information

• Storage Warning: GAS, TOXIC BY INHALATION
• TSCA Listed: false

Product Information

• Purity: 97%