1-(3,5-dimethylphenyl)-1H-imidazole

• ChemBase ID: 88525
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2cc(cc(c2)C)C)cncc1
• Canonical SMILES: Cc1cc(C)cc(c1)n1cncc1
• InChI: InChI=1S/C11H12N2/c1-9-5-10(2)7-11(6-9)13-4-3-12-8-13/h3-8H,1-2H3
• InChIKey: QXXCCCYBDBBJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)imidazole
• Synonyms: 5-(1H-Imidazol-1-yl)-m-xylene; 1-(3,5-Dimethylphenyl)-1H-imidazole

Database IDs

• CAS Number: 223762-69-4
• PubChem SID: 162075466
• PubChem CID: 11073875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5543126
• LogD (pH = 7.4): 2.157335
• Log P: 2.1953
• Molar Refractivity: 64.0888 cm^3
• Polarizability: 20.987305 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant