3,6-diiodopyridine-2-carbonitrile

• ChemBase ID: 71295
• Molecular Formular: C6H2I2N2
• Molecular Mass: 355.90242
• Monoisotopic Mass: 355.83074407
• SMILES: n1c(C#N)c(ccc1I)I
• Canonical SMILES: N#Cc1nc(I)ccc1I
• InChI: InChI=1S/C6H2I2N2/c7-4-1-2-6(8)10-5(4)3-9/h1-2H
• InChIKey: JUHZELURVFSDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diiodopyridine-2-carbonitrile
• IUPAC Traditional name: 3,6-diiodopyridine-2-carbonitrile
• Synonyms: 2-Cyano-3,6-diiodopyridine; 3,6-Diiodopicolinonitrile; 3,6-Diiodopyridine-2-carbonitrile; 2-Cyano-3,6-diiodopyridine; 2-氰-3,6-二碘吡啶

Database IDs

• CAS Number: 827616-53-5
• MDL Number: MFCD09037452
• PubChem SID: 162036885
• PubChem CID: 12180891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8879964
• LogD (pH = 7.4): 2.8879964
• Log P: 2.8879964
• Molar Refractivity: 55.6838 cm^3
• Polarizability: 22.165546 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-194°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: 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%