1H-imidazole-1-carbonitrile

• ChemBase ID: 91985
• Molecular Formular: C4H3N3
• Molecular Mass: 93.08672
• Monoisotopic Mass: 93.03269711
• SMILES: n1cn(cc1)C#N
• Canonical SMILES: N#Cn1cncc1
• InChI: InChI=1S/C4H3N3/c5-3-7-2-1-6-4-7/h1-2,4H
• InChIKey: SLPWXZZHNSOZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36289-36-8
• MDL Number: MFCD00269955
• PubChem SID: 162078683
• PubChem CID: 2735857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.024018688
• LogD (pH = 7.4): 0.05772974
• Log P: 0.058968354
• Molar Refractivity: 24.8684 cm^3
• Polarizability: 9.00448 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 59.5-60.5°C; 62-64°C
• Boiling Point: 185-189°C; 185-189°C

Safety Information

• Storage Condition: Amber Vial, -86°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Store at -20oC

DETAILS

Toronto Research Chemicals - C981750

It has been examined as a ligand and as a pseudo-cyanide.