6-bromopyridine-3-carbonitrile

• ChemBase ID: 13699
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1(cnc(cc1)Br)C#N
• Canonical SMILES: N#Cc1ccc(nc1)Br
• InChI: InChI=1S/C6H3BrN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
• InChIKey: XHYGUDGTUJPSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 6-bromopyridine-3-carbonitrile
• Synonyms: 2-Bromo-5-cyanopyridine; 2-Bromo-5-cyanopyridine; 6-Bromopyridine-3-carbonitrile; 6-Bromonicotinonitrile

Database IDs

• CAS Number: 139585-70-9
• MDL Number: MFCD00234141
• PubChem SID: 160977006
• PubChem CID: 5005718

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: 14.208304 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%