6-(bromomethyl)pyridine-3-carbonitrile

• ChemBase ID: 53877
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1c(ncc(c1)C#N)CBr
• Canonical SMILES: BrCc1ccc(cn1)C#N
• InChI: InChI=1S/C7H5BrN2/c8-3-7-2-1-6(4-9)5-10-7/h1-2,5H,3H2
• InChIKey: QWCGOMIAXFNYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(bromomethyl)pyridine-3-carbonitrile
• Synonyms: 6-Bromomethyl-nicotinonitrile; 6-(Bromomethyl)nicotinonitrile

Database IDs

• CAS Number: 158626-15-4
• MDL Number: MFCD11227190
• PubChem SID: 162058640
• PubChem CID: 21927776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4658744
• LogD (pH = 7.4): 1.4658787
• Log P: 1.4658788
• Molar Refractivity: 41.9509 cm^3
• Polarizability: 15.867869 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%