1H-imidazole-2-carbonitrile

• ChemBase ID: 236046
• Molecular Formular: C4H3N3
• Molecular Mass: 93.08672
• Monoisotopic Mass: 93.03269711
• SMILES: c1(ncc[nH]1)C#N
• Canonical SMILES: N#Cc1ncc[nH]1
• InChI: InChI=1S/C4H3N3/c5-3-4-6-1-2-7-4/h1-2H,(H,6,7)
• InChIKey: QMQZIXCNLUPEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-2-carbonitrile
• IUPAC Traditional name: 1H-imidazole-2-carbonitrile
• Synonyms: 1H-imidazole-2-carbonitrile

Database IDs

• CAS Number: 31722-49-3
• MDL Number: MFCD08668415
• PubChem SID: 164291956
• PubChem CID: 564456

CALCULATED PROPERTIES

• Acid pKa: 9.893123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.088387355
• LogD (pH = 7.4): 0.08707558
• Log P: 0.08841687
• Molar Refractivity: 24.2116 cm^3
• Polarizability: 9.00405 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%; 95+%