3-bromo-6-methylpyridine-2-carbonitrile

• ChemBase ID: 63555
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1cc(Br)c(C#N)nc1C
• Canonical SMILES: N#Cc1nc(C)ccc1Br
• InChI: InChI=1S/C7H5BrN2/c1-5-2-3-6(8)7(4-9)10-5/h2-3H,1H3
• InChIKey: ARSYSTQQVJUEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-bromo-6-methylpyridine-2-carbonitrile
• Synonyms: 3-Bromo-6-methylpicolinonitrile

Database IDs

• CAS Number: 717843-48-6
• MDL Number: MFCD08059560
• PubChem SID: 162029294
• PubChem CID: 21952747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8976402
• LogD (pH = 7.4): 1.8976426
• Log P: 1.8976427
• Molar Refractivity: 41.465 cm^3
• Polarizability: 15.901751 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%