2-bromo-4,5-difluorobenzonitrile

• ChemBase ID: 61956
• Molecular Formular: C7H2BrF2N
• Molecular Mass: 217.9982864
• Monoisotopic Mass: 216.93386751
• SMILES: C(#N)c1c(cc(c(c1)F)F)Br
• Canonical SMILES: N#Cc1cc(F)c(cc1Br)F
• InChI: InChI=1S/C7H2BrF2N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
• InChIKey: YHOIAMUAYXTORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64695-82-5
• MDL Number: MFCD09864661
• PubChem SID: 162027695
• PubChem CID: 19261277

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: 14.736744 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C
• Boiling Point: 255.5°C
• Density: 1.774

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%