3,5-diiodopyridine-4-carbonitrile

• ChemBase ID: 71294
• Molecular Formular: C6H2I2N2
• Molecular Mass: 355.90242
• Monoisotopic Mass: 355.83074407
• SMILES: c1(C#N)c(I)cncc1I
• Canonical SMILES: N#Cc1c(I)cncc1I
• InChI: InChI=1S/C6H2I2N2/c7-5-2-10-3-6(8)4(5)1-9/h2-3H
• InChIKey: CKTZXTXSOCLOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diiodopyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-diiodopyridine-4-carbonitrile
• Synonyms: 4-Cyano-3,5-diiodopyridine; 3,5-Diiodoisonicotinonitrile; 3,5-Diiodopyridine-4-carbonitrile; 4-Cyano-3,5-diiodopyridine; 4-氰基-3,5-二碘吡啶

Database IDs

• CAS Number: 827616-50-2
• MDL Number: MFCD09037450
• PubChem SID: 162036884
• PubChem CID: 12180888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4695585
• LogD (pH = 7.4): 2.4695585
• Log P: 2.4695585
• Molar Refractivity: 56.3477 cm^3
• Polarizability: 22.09561 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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%