3-bromo-5-methylpyridine-2-carbonitrile

• ChemBase ID: 90472
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1cc(cc(c1C#N)Br)C
• Canonical SMILES: N#Cc1ncc(cc1Br)C
• InChI: InChI=1S/C7H5BrN2/c1-5-2-6(8)7(3-9)10-4-5/h2,4H,1H3
• InChIKey: WGKYSFRFMQHMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-bromo-5-methylpyridine-2-carbonitrile
• Synonyms: 3-Bromo-2-cyano-5-methylpyridine; 3-Bromo-5-methylpicolinonitrile; 3-Bromo-5-methylpyridine-2-carbonitrile; 3-Bromo-5-methylpicolinonitrile

Database IDs

• CAS Number: 474824-78-7
• MDL Number: MFCD16988815
• PubChem SID: 162077277
• PubChem CID: 22591218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2796926
• LogD (pH = 7.4): 2.2796938
• Log P: 2.2796938
• Molar Refractivity: 41.9147 cm^3
• Polarizability: 15.9013195 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%