2-bromopyridine-3-carbonitrile

• ChemBase ID: 66693
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1(c(cccn1)C#N)Br
• Canonical SMILES: N#Cc1cccnc1Br
• InChI: InChI=1S/C6H3BrN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
• InChIKey: QIPXEPRGYVAQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 2-bromopyridine-3-carbonitrile
• Synonyms: 2-bromonicotinonitrile; 2-bromopyridine-3-carbonitrile; 2-Bromo-3-cyanopyridine; 2-Bromo-nicotinonitrile

Database IDs

• CAS Number: 20577-26-8
• MDL Number: MFCD00234140
• PubChem SID: 162032430
• PubChem CID: 817153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5859442
• LogD (pH = 7.4): 1.5859442
• Log P: 1.5859442
• Molar Refractivity: 38.0877 cm^3
• Polarizability: 14.212452 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.535
• Hydrophobicity(logP): 1.165

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%