4-(4-methylphenyl)-1H-imidazole

• ChemBase ID: 74193
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c[nH]cc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc[nH]c1
• InChI: InChI=1S/C10H10N2/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: CYGFZUOECZAJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-methylphenyl)-1H-imidazole
• Synonyms: 4-(4-Methylphenyl)imidazole, tech

Database IDs

• MDL Number: MFCD00832843
• PubChem SID: 162039112
• PubChem CID: 2736926

CALCULATED PROPERTIES

• Acid pKa: 13.773422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9242878
• LogD (pH = 7.4): 2.3879817
• Log P: 2.4012728
• Molar Refractivity: 48.8182 cm^3
• Polarizability: 19.939451 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• Storage Warning: Irritant