5-(bromomethyl)pyridine-2-carbonitrile

• ChemBase ID: 54025
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1(cnc(cc1)C#N)CBr
• Canonical SMILES: BrCc1ccc(nc1)C#N
• InChI: InChI=1S/C7H5BrN2/c8-3-6-1-2-7(4-9)10-5-6/h1-2,5H,3H2
• InChIKey: VEPVNICICSNYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(bromomethyl)pyridine-2-carbonitrile
• Synonyms: 5-(Bromomethyl)-2-cyanopyridine; 5-(Bromomethyl)picolinonitrile; 5-(Bromomethyl)pyridine-2-carbonitrile; 2-Cyano-5-bromomethylpyridine

Database IDs

• CAS Number: 308846-06-2
• MDL Number: MFCD09037857
• PubChem SID: 162058788
• PubChem CID: 21927727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7702504
• LogD (pH = 7.4): 1.7702571
• Log P: 1.7702572
• Molar Refractivity: 42.1011 cm^3
• Polarizability: 15.871006 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%