6-bromo-5-methylpyridine-3-carbonitrile

• ChemBase ID: 67211
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1(c(cc(cn1)C#N)C)Br
• Canonical SMILES: N#Cc1cnc(c(c1)C)Br
• InChI: InChI=1S/C7H5BrN2/c1-5-2-6(3-9)4-10-7(5)8/h2,4H,1H3
• InChIKey: JECOSEMUVCECAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-bromo-5-methylpyridine-3-carbonitrile
• Synonyms: 2-Bromo-5-cyano-3-picoline

Database IDs

• CAS Number: 374633-37-1
• MDL Number: MFCD03095063
• PubChem SID: 162032947
• PubChem CID: 25320667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0993655
• LogD (pH = 7.4): 2.0993657
• Log P: 2.0993657
• Molar Refractivity: 43.1289 cm^3
• Polarizability: 15.942565 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: 95+%