2-phenyl-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 40356
• Molecular Formular: C11H6N4
• Molecular Mass: 194.19214
• Monoisotopic Mass: 194.05924621
• SMILES: c1(c(nc([nH]1)c1ccccc1)C#N)C#N
• Canonical SMILES: N#Cc1[nH]c(nc1C#N)c1ccccc1
• InChI: InChI=1S/C11H6N4/c12-6-9-10(7-13)15-11(14-9)8-4-2-1-3-5-8/h1-5H,(H,14,15)
• InChIKey: PGSHQANDAMACEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-phenyl-1H-imidazole-4,5-dicarbonitrile
• Synonyms: 2-Phenyl-1H-imidazole-4,5-dicarbonitrile; 4,5-Dicyano-2-phenylimidazole

Database IDs

• CAS Number: 50847-06-8
• MDL Number: MFCD05863325
• PubChem SID: 162045119
• PubChem CID: 820939

CALCULATED PROPERTIES

• Acid pKa: 7.558402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8942748
• LogD (pH = 7.4): 1.7040426
• Log P: 1.8975899
• Molar Refractivity: 65.0631 cm^3
• Polarizability: 21.087706 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 196 (dec) °C; 192-196°C(dec)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: >95%; 97%