4-iodopyridine-3-carbonitrile

• ChemBase ID: 71299
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: c1(C#N)c(I)ccnc1
• Canonical SMILES: N#Cc1cnccc1I
• InChI: InChI=1S/C6H3IN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
• InChIKey: CJKHIIQONPNAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 490039-72-0
• MDL Number: MFCD09037453
• PubChem SID: 162036889
• PubChem CID: 11138941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5406111
• LogD (pH = 7.4): 1.540614
• Log P: 1.540614
• Molar Refractivity: 42.9852 cm^3
• Polarizability: 16.534304 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 124°C dec.

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: 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%