2-(1H-imidazol-2-yl)acetonitrile

• ChemBase ID: 255337
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1c([nH]cc1)CC#N
• Canonical SMILES: N#CCc1ncc[nH]1
• InChI: InChI=1S/C5H5N3/c6-2-1-5-7-3-4-8-5/h3-4H,1H2,(H,7,8)
• InChIKey: BOIZRKNKILSBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)acetonitrile
• Synonyms: 1H-imidazol-2-ylacetonitrile

Database IDs

• CAS Number: 23184-45-4
• MDL Number: MFCD08668414
• PubChem SID: 164311247
• PubChem CID: 14207546

CALCULATED PROPERTIES

• Acid pKa: 11.574169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3503494
• LogD (pH = 7.4): -0.07733439
• Log P: -0.07198216
• Molar Refractivity: 28.7769 cm^3
• Polarizability: 10.680412 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.607

Product Information

• Purity: 95%