1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 235863
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c(ncc1)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C12H12N2O/c1-9(15)11-3-5-12(6-4-11)14-8-7-13-10(14)2/h3-8H,1-2H3
• InChIKey: LIIAUYRAXKEBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methylimidazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD07365186
• PubChem SID: 164291773
• PubChem CID: 28414435

CALCULATED PROPERTIES

• Acid pKa: 16.486248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2457571
• LogD (pH = 7.4): 0.7123109
• Log P: 0.8522
• Molar Refractivity: 68.8499 cm^3
• Polarizability: 22.922049 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%