3-bromopyridine-4-carbonitrile

• ChemBase ID: 66723
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1c(c(ccn1)C#N)Br
• Canonical SMILES: N#Cc1ccncc1Br
• InChI: InChI=1S/C6H3BrN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
• InChIKey: VPDIXJCBBUZNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-4-carbonitrile
• IUPAC Traditional name: 3-bromopyridine-4-carbonitrile
• Synonyms: 3-bromoisonicotinonitrile; 3-Bromoisonicotinonitrile; 3-Bromopyridine-4-carbonitrile; 3-Bromo-4-cyanopyridine; 3-Bromo-4-cyanopyridine; 3-溴-4-氰基-吡啶

Database IDs

• CAS Number: 13958-98-0
• MDL Number: MFCD00234143
• PubChem SID: 162032459
• PubChem CID: 11074051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3804219
• LogD (pH = 7.4): 1.3804222
• Log P: 1.3804222
• Molar Refractivity: 37.2455 cm^3
• Polarizability: 14.163597 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: 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%; 95+%; 98%