2-bromo-2,3,3,3-tetrafluoropropanenitrile

• ChemBase ID: 94291
• Molecular Formular: C3BrF4N
• Molecular Mass: 205.9364128
• Monoisotopic Mass: 204.91502389
• SMILES: FC(F)(F)C(F)(Br)C#N
• Canonical SMILES: N#CC(C(F)(F)F)(Br)F
• InChI: InChI=1S/C3BrF4N/c4-2(5,1-9)3(6,7)8
• InChIKey: UYKONJMGEVDWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3,3,3-tetrafluoropropanenitrile
• IUPAC Traditional name: 2-bromo-2,3,3,3-tetrafluoropropanenitrile
• Synonyms: 2-Bromo-2,3,3,3-tetrafluoropropanenitrile; 2-Bromo-2,3,3,3-tetrafluoropropionitrile; 2-Bromoperfluoropropanenitrile 97%

Database IDs

• CAS Number: 234443-23-3
• MDL Number: MFCD00153720
• PubChem SID: 162080945
• PubChem CID: 2736388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9255923
• LogD (pH = 7.4): 1.9255923
• Log P: 1.9255923
• Molar Refractivity: 25.0363 cm^3
• Polarizability: 9.3632765 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 32-34°C
• Density: 1.666

Safety Information

• Storage Warning: Toxic