3-iodopyridine-2-carbonitrile

• ChemBase ID: 68079
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: c1(c(cccn1)I)C#N
• Canonical SMILES: N#Cc1ncccc1I
• InChI: InChI=1S/C6H3IN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
• InChIKey: MZZGCCSFZCRVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridine-2-carbonitrile
• IUPAC Traditional name: 3-iodopyridine-2-carbonitrile
• Synonyms: 3-Iodopyridine-2-carbonitrile; 2-Cyano-3-iodopyridine; 3-Iodopicolinonitrile; 3-Iodopyridine-2-carbonitrile; 2-Cyano-3-iodopyridine; 2-氰-3-碘吡啶

Database IDs

• CAS Number: 827616-52-4
• MDL Number: MFCD09037451
• PubChem SID: 162033811
• PubChem CID: 12180890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9264638
• LogD (pH = 7.4): 1.9264643
• Log P: 1.9264644
• Molar Refractivity: 42.6132 cm^3
• Polarizability: 16.54475 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: IRRITANT; 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: 26-36/37
• TSCA Listed: false; 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: 95%; 95+%; 97%