3-iodopyridine-4-carbonitrile

• ChemBase ID: 296424
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: c1cncc(c1C#N)I
• Canonical SMILES: N#Cc1ccncc1I
• InChI: InChI=1S/C6H3IN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
• InChIKey: KMFIQUYSWTUCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridine-4-carbonitrile
• IUPAC Traditional name: 3-iodopyridine-4-carbonitrile
• Synonyms: 3-Iodoisonicotinonitrile; 3-Iodopyridine-4-carbonitrile; 4-Cyano-3-iodopyridine; 4-氰基-3-碘吡啶

Database IDs

• CAS Number: 10386-28-4
• MDL Number: MFCD08729285
• PubChem SID: 180681955
• PubChem CID: 12180887

CALCULATED PROPERTIES

• Molar Refractivity: 42.9852 cm^3
• Polarizability: 16.539177 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5406137
• LogD (pH = 7.4): 1.540614
• Log P: 1.540614

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: Light Sensitive
• 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
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%