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

• ChemBase ID: 144062
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: Cn1ccnc1CC#N
• Canonical SMILES: N#CCc1nccn1C
• InChI: InChI=1S/C6H7N3/c1-9-5-4-8-6(9)2-3-7/h4-5H,2H2,1H3
• InChIKey: FCQJYRPVEODPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)acetonitrile
• Synonyms: (1-Methyl-1H-imidazol-2-yl)acetonitrile; 2-(1-methyl-1H-imidazol-2-yl)acetonitrile; (1-methyl-1H-imidazol-2-yl)acetonitrile

Database IDs

• CAS Number: 3984-53-0
• MDL Number: MFCD01646154
• PubChem SID: 162238279
• PubChem CID: 817716

CALCULATED PROPERTIES

• Acid pKa: 12.457536
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.066330604
• LogD (pH = 7.4): 0.14791006
• Log P: 0.1516939
• Molar Refractivity: 33.6736 cm^3
• Polarizability: 12.43524 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7N3

DETAILS

Sigma Aldrich - CBR00025

Other Notes
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Legal Information
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