1-(1-methyl-1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 57198
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(c(ncc1)C(=O)C)C
• Canonical SMILES: CC(=O)c1nccn1C
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-7-3-4-8(6)2/h3-4H,1-2H3
• InChIKey: IZVOHCMELOUFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85692-37-1
• MDL Number: MFCD08668178
• PubChem SID: 162061961
• PubChem CID: 14339671

CALCULATED PROPERTIES

• Acid pKa: 15.403265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0042800107
• LogD (pH = 7.4): 0.01341306
• Log P: 0.013644265
• Molar Refractivity: 33.7895 cm^3
• Polarizability: 12.664382 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.183

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%