5-bromo-4-methylpyridine-2-carbonitrile

• ChemBase ID: 70298
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1(cc(c(cn1)Br)C)C#N
• Canonical SMILES: N#Cc1ncc(c(c1)C)Br
• InChI: InChI=1S/C7H5BrN2/c1-5-2-6(3-9)10-4-7(5)8/h2,4H,1H3
• InChIKey: JAQLBGDFALXUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-4-methylpyridine-2-carbonitrile
• Synonyms: 5-Bromo-2-cyano-4-methylpyridine; 5-Bromo-2-cyano-4-methylpyridine; 5-Bromo-4-methylpicolinonitrile; 5-Bromo-4-methylpyridine-2-carbonitrile; 5-Bromo-4-methylpicolinonitrile

Database IDs

• CAS Number: 886364-86-9
• MDL Number: MFCD07375090
• PubChem SID: 162036021
• PubChem CID: 53395468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.279692
• LogD (pH = 7.4): 2.2796938
• Log P: 2.2796938
• Molar Refractivity: 41.9147 cm^3
• Polarizability: 15.897247 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%