2-(5-chloro-1-methyl-1H-imidazol-2-yl)acetonitrile

• ChemBase ID: 261951
• Molecular Formular: C6H6ClN3
• Molecular Mass: 155.58494
• Monoisotopic Mass: 155.02502489
• SMILES: n1(c(ncc1Cl)CC#N)C
• Canonical SMILES: Cn1c(CC#N)ncc1Cl
• InChI: InChI=1S/C6H6ClN3/c1-10-5(7)4-9-6(10)2-3-8/h4H,2H2,1H3
• InChIKey: OBETXBFHKKKVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-chloro-1-methylimidazol-2-yl)acetonitrile
• Synonyms: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD12913034
• PubChem SID: 164317861
• PubChem CID: 12311506

CALCULATED PROPERTIES

• Acid pKa: 12.35891
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45235875
• LogD (pH = 7.4): 0.4705066
• Log P: 0.47074923
• Molar Refractivity: 38.4795 cm^3
• Polarizability: 14.398517 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.157

Product Information

• Purity: 95%