4-(4-methylbenzoyl)-1H-imidazole

• ChemBase ID: 798992
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(c1ccc(cc1)C)c1nc[nH]c1
• Canonical SMILES: O=C(c1nc[nH]c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)11(14)10-6-12-7-13-10/h2-7H,1H3,(H,12,13)
• InChIKey: JJACNNVFZULNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzoyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-methylbenzoyl)-1H-imidazole
• Synonyms: (1H-imidazol-4-yl)(p-tolyl)methanone

Database IDs

• CAS Number: 78892-77-0

CALCULATED PROPERTIES

• Acid pKa: 10.908052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1405942
• LogD (pH = 7.4): 2.2122557
• Log P: 2.2134006
• Molar Refractivity: 54.2575 cm^3
• Polarizability: 20.561335 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%