5-(4-methoxyphenyl)-2-phenyl-1H-imidazole

• ChemBase ID: 141288
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: COc1ccc(cc1)c1cnc([nH]1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H14N2O/c1-19-14-9-7-12(8-10-14)15-11-17-16(18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
• InChIKey: ZJUBRROOFQATFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-phenyl-3H-imidazole
• Synonyms: 4-(4-Methoxyphenyl)-2-phenyl-1H-imidazole; 5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole; 4-(4-甲氧苯基)-2-苯基-1H-咪唑; 5-(4-甲氧苯基)-2-苯基-1H-咪唑

Database IDs

• CAS Number: 53458-08-5
• MDL Number: MFCD08276889
• PubChem SID: 24884960; 162235522
• PubChem CID: 12024852

CALCULATED PROPERTIES

• Acid pKa: 11.611478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8068447
• LogD (pH = 7.4): 3.275631
• Log P: 3.2891014
• Molar Refractivity: 85.5913 cm^3
• Polarizability: 30.974361 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H14N2O

DETAILS

Sigma Aldrich - 668109

Packaging
1, 5 g in glass bottle