6-bromo-3-chloropyridine-2-carbonitrile

• ChemBase ID: 52240
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: c1(c(ccc(n1)Br)Cl)C#N
• Canonical SMILES: N#Cc1nc(Br)ccc1Cl
• InChI: InChI=1S/C6H2BrClN2/c7-6-2-1-4(8)5(3-9)10-6/h1-2H
• InChIKey: RSZUOCXJOFDQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 6-bromo-3-chloropyridine-2-carbonitrile
• Synonyms: 6-Bromo-3-chloro-2-cyanopyridine

Database IDs

• MDL Number: MFCD17014673
• PubChem SID: 162057003
• PubChem CID: 52911244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5758393
• LogD (pH = 7.4): 2.5758393
• Log P: 2.5758393
• Molar Refractivity: 42.5205 cm^3
• Polarizability: 16.234756 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%