4-bromo-2,5-difluorobenzonitrile

• ChemBase ID: 288670
• Molecular Formular: C7H2BrF2N
• Molecular Mass: 217.9982864
• Monoisotopic Mass: 216.93386751
• SMILES: N#Cc1cc(F)c(Br)cc1F
• Canonical SMILES: N#Cc1cc(F)c(cc1F)Br
• InChI: InChI=1S/C7H2BrF2N/c8-5-2-6(9)4(3-11)1-7(5)10/h1-2H
• InChIKey: YIEQHIRFLYNDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluorobenzonitrile
• IUPAC Traditional name: 4-bromo-2,5-difluorobenzonitrile
• Synonyms: 4-Bromo-2,5-difluorobenzonitrile

Database IDs

• CAS Number: 133541-45-4
• MDL Number: MFCD11847049
• PubChem SID: 180674201
• PubChem CID: 14984912

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: 14.74294 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%