2-bromopyridine-4-carbonitrile

• ChemBase ID: 68208
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: C(#N)c1ccnc(c1)Br
• Canonical SMILES: N#Cc1ccnc(c1)Br
• InChI: InChI=1S/C6H3BrN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
• InChIKey: AWSJFEKOXQBDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-4-carbonitrile
• IUPAC Traditional name: 2-bromopyridine-4-carbonitrile
• Synonyms: 2-Bromoisonicotinonitrile; 2-Bromo-4-cyanopyridine; 2-BROMO-4-CYANOPYRIDINE; 2-Bromo-4-cyanopyridine; 2-Bromopyridine-4-carbonitrile; 2-溴-4-氰吡啶

Database IDs

• CAS Number: 10386-27-3
• MDL Number: MFCD07367879
• PubChem SID: 162033940
• PubChem CID: 11735544

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: 14.207436 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C; 70-74°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95+%; 97%; 98%