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

• ChemBase ID: 33819
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1cn(cc1)CC#N
• Canonical SMILES: N#CCn1cncc1
• InChI: InChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
• InChIKey: ZPGCVVBPGQJSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(imidazol-1-yl)acetonitrile
• Synonyms: Imidazol-1-yl-acetonitrile; 2-(1-Imidazolyl)acetonitrile; 1-(cyanomethyl)imidazole; 1H-Imidazol-1-ylacetonitrile

Database IDs

• CAS Number: 98873-55-3
• MDL Number: MFCD06421433
• PubChem SID: 160997126
• PubChem CID: 11804695

CALCULATED PROPERTIES

• Acid pKa: 11.995773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.902653
• LogD (pH = 7.4): -0.43936613
• Log P: -0.38561597
• Molar Refractivity: 28.9734 cm^3
• Polarizability: 10.680536 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%