3-(bromomethyl)pyridine-2-carbonitrile

• ChemBase ID: 300089
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1cc(c(nc1)C#N)CBr
• Canonical SMILES: BrCc1cccnc1C#N
• InChI: InChI=1S/C7H5BrN2/c8-4-6-2-1-3-10-7(6)5-9/h1-3H,4H2
• InChIKey: BSSLVCQAYWTRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(bromomethyl)pyridine-2-carbonitrile
• Synonyms: 3-Bromomethyl-2-cyanopyridine

Database IDs

• CAS Number: 116986-13-1
• MDL Number: MFCD09030110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7702489
• LogD (pH = 7.4): 1.7702571
• Log P: 1.7702572
• Molar Refractivity: 42.1011 cm^3
• Polarizability: 15.871245 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%