4-bromo-6-methylpyridine-2-carbonitrile

• ChemBase ID: 807218
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1c(cc(cc1C)Br)C#N
• Canonical SMILES: N#Cc1cc(Br)cc(n1)C
• InChI: InChI=1S/C7H5BrN2/c1-5-2-6(8)3-7(4-9)10-5/h2-3H,1H3
• InChIKey: FCVFYONLGQTBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-bromo-6-methylpyridine-2-carbonitrile
• Synonyms: 4-BROMO-2-CYANO-6-METHYLPYRIDINE

Database IDs

• CAS Number: 886372-53-8

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8976363
• LogD (pH = 7.4): 1.8976426
• Log P: 1.8976427
• Molar Refractivity: 41.465 cm^3
• Polarizability: 15.893768 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%