1-(3-methylphenyl)-1H-imidazole

• ChemBase ID: 52214
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1nccn1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cncc1
• InChI: InChI=1S/C10H10N2/c1-9-3-2-4-10(7-9)12-6-5-11-8-12/h2-8H,1H3
• InChIKey: CONMFQGRYDVJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-methylphenyl)imidazole
• Synonyms: 1-(m-Tolyl)imidazole

Database IDs

• CAS Number: 25364-43-6
• MDL Number: MFCD00060488
• PubChem SID: 162056977
• PubChem CID: 520197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0870876
• LogD (pH = 7.4): 1.6901293
• Log P: 1.7281
• Molar Refractivity: 59.0476 cm^3
• Polarizability: 19.221891 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/1mm
• Density: 1.10

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%