3-bromo-2,4-difluorobenzonitrile

• ChemBase ID: 97740
• Molecular Formular: C7H2BrF2N
• Molecular Mass: 217.9982864
• Monoisotopic Mass: 216.93386751
• SMILES: N#Cc1c(c(c(cc1)F)Br)F
• Canonical SMILES: N#Cc1ccc(c(c1F)Br)F
• InChI: InChI=1S/C7H2BrF2N/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2H
• InChIKey: CBSFRWKKLLLLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4-difluorobenzonitrile
• IUPAC Traditional name: 3-bromo-2,4-difluorobenzonitrile
• Synonyms: 3-Bromo-1-cyano-2,4-difluorobenzene; 3-Bromo-2,4-difluorobenzonitrile

Database IDs

• CAS Number: 935534-48-8
• PubChem SID: 162084299
• PubChem CID: 53395479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8834984
• LogD (pH = 7.4): 2.8834984
• Log P: 2.8834984
• Molar Refractivity: 39.8352 cm^3
• Polarizability: 14.748325 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic