1H-imidazole-4-carbonitrile

• ChemBase ID: 52858
• Molecular Formular: C4H3N3
• Molecular Mass: 93.08672
• Monoisotopic Mass: 93.03269711
• SMILES: c1nc(c[nH]1)C#N
• Canonical SMILES: c1c(nc[nH]1)C#N
• InChI: InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)
• InChIKey: NWVGXXPWOYZODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 1H-imidazole-4-carbonitrile
• Synonyms: 1H-Imidazole-4-carbonitrile; 4-Cyanoimidazole

Database IDs

• CAS Number: 57090-88-7; 108257-41-6
• MDL Number: MFCD00233358
• PubChem SID: 162057621
• PubChem CID: 564457

CALCULATED PROPERTIES

• Acid pKa: 11.379656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.096700825
• LogD (pH = 7.4): 0.096677944
• Log P: 0.096722305
• Molar Refractivity: 24.3624 cm^3
• Polarizability: 9.001404 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%