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

• ChemBase ID: 260151
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: c1(n(ccn1)C)CC#N.Cl
• Canonical SMILES: N#CCc1nccn1C.Cl
• InChI: InChI=1S/C6H7N3.ClH/c1-9-5-4-8-6(9)2-3-7;/h4-5H,2H2,1H3;1H
• InChIKey: ULLPVWHGYZANAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197131
• PubChem SID: 164316061
• PubChem CID: 23043550

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: 244 - 246°C
• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%