2-methyl-4-phenyl-1H-imidazole

• ChemBase ID: 56066
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c(c[nH]c1C)c1ccccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2/c1-8-11-7-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: PHMIILSQQVFWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1H-imidazole
• IUPAC Traditional name: 2-methyl-4-phenyl-1H-imidazole
• Synonyms: 2-Methyl-4-phenyl-1H-imidazole

Database IDs

• CAS Number: 13739-48-5
• MDL Number: MFCD01646082
• PubChem SID: 162060829
• PubChem CID: 594112

CALCULATED PROPERTIES

• Acid pKa: 14.239084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0819365
• LogD (pH = 7.4): 1.961365
• Log P: 2.0109162
• Molar Refractivity: 48.2177 cm^3
• Polarizability: 19.939732 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%