3-bromo-5-fluoropyridine-4-carbonitrile

• ChemBase ID: 293174
• Molecular Formular: C6H2BrFN2
• Molecular Mass: 200.9958832
• Monoisotopic Mass: 199.93853829
• SMILES: N#Cc1c(F)cncc1Br
• Canonical SMILES: N#Cc1c(F)cncc1Br
• InChI: InChI=1S/C6H2BrFN2/c7-5-2-10-3-6(8)4(5)1-9/h2-3H
• InChIKey: CBFQLJNXSVDWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoropyridine-4-carbonitrile
• IUPAC Traditional name: 3-bromo-5-fluoropyridine-4-carbonitrile
• Synonyms: 3-Bromo-5-fluoroisonicotinonitrile

Database IDs

• CAS Number: 1353636-66-4
• PubChem SID: 180678705
• PubChem CID: 71607295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5231241
• LogD (pH = 7.4): 1.5231241
• Log P: 1.5231241
• Molar Refractivity: 37.4619 cm^3
• Polarizability: 14.060401 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%