5-bromo-3-chloropyridine-2-carbonitrile

• ChemBase ID: 64854
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: c1(cnc(c(c1)Cl)C#N)Br
• Canonical SMILES: N#Cc1ncc(cc1Cl)Br
• InChI: InChI=1S/C6H2BrClN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
• InChIKey: SIYPZKHSXDFDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-chloropyridine-2-carbonitrile
• Synonyms: 5-Bromo-3-chloropyridine-2-carbonitrile; 5-Bromo-3-chloro-2-cyanopyridine; 5-Bromo-3-chloropicolinonitrile

Database IDs

• CAS Number: 945557-04-0
• MDL Number: MFCD12827550
• PubChem SID: 162030593
• PubChem CID: 45382148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3703172
• LogD (pH = 7.4): 2.3703172
• Log P: 2.3703172
• Molar Refractivity: 41.6783 cm^3
• Polarizability: 16.18934 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%