5-bromo-6-chloropyridine-3-carbonitrile

• ChemBase ID: 44009
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: c1c(cnc(c1Br)Cl)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)3-10-6(5)8/h1,3H
• InChIKey: CYXYTFFWGHLPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-carbonitrile
• Synonyms: 5-Bromo-6-chloronicotinonitrile

Database IDs

• CAS Number: 71702-01-7
• MDL Number: MFCD11840998
• PubChem SID: 162048772
• PubChem CID: 22906331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.204644
• LogD (pH = 7.4): 2.204644
• Log P: 2.204644
• Molar Refractivity: 43.1116 cm^3
• Polarizability: 16.225227 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%