2-bromo-3-fluorobenzonitrile

• ChemBase ID: 100945
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: N#Cc1c(c(ccc1)F)Br
• Canonical SMILES: N#Cc1cccc(c1Br)F
• InChI: InChI=1S/C7H3BrFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H
• InChIKey: DBECKESJFGWYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluorobenzonitrile
• IUPAC Traditional name: 2-bromo-3-fluorobenzonitrile
• Synonyms: 2-Bromo-3-fluorobenzonitrile 99%; 2-BROMO-3-FLUOROBENZONITRILE

Database IDs

• CAS Number: 425379-16-4
• MDL Number: MFCD07368773
• PubChem SID: 162087002
• PubChem CID: 2783393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7407966
• LogD (pH = 7.4): 2.7407966
• Log P: 2.7407966
• Molar Refractivity: 39.6188 cm^3
• Polarizability: 14.826706 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60.2-61.3°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%