5-bromo-2-chloropyridine-4-carbonitrile

• ChemBase ID: 51725
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: c1(C#N)c(cnc(c1)Cl)Br
• Canonical SMILES: N#Cc1cc(Cl)ncc1Br
• InChI: InChI=1S/C6H2BrClN2/c7-5-3-10-6(8)1-4(5)2-9/h1,3H
• InChIKey: IQRASQKEIRAODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-4-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloropyridine-4-carbonitrile
• Synonyms: 5-Bromo-2-chloroisonicotinonitrile

Database IDs

• MDL Number: MFCD16622809
• PubChem SID: 162056488
• PubChem CID: 49757442

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: 16.214537 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%