4,5-diphenyl-1H-imidazole

• ChemBase ID: 34847
• Molecular Formular: C15H12N2
• Molecular Mass: 220.26918
• Monoisotopic Mass: 220.10004839
• SMILES: c1(c([nH]cn1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
• InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diphenyl-1H-imidazole
• IUPAC Traditional name: diphenylimidazole
• Synonyms: 4,5-Diphenyl-1H-imidazole; 4,5-Diphenylimidazole; 4,5-二苯基咪唑

Database IDs

• CAS Number: 668-94-0
• EC Number: 211-573-3
• MDL Number: MFCD00005198
• Beilstein Number: 157587
• PubChem SID: 160998154; 24893621
• PubChem CID: 69588

CALCULATED PROPERTIES

• Acid pKa: 12.752138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1380615
• LogD (pH = 7.4): 3.4485781
• Log P: 3.455078
• Molar Refractivity: 68.7907 cm^3
• Polarizability: 29.292526 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230 °C(lit.); 230-234°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C15H12N2

DETAILS

Sigma Aldrich - D208604

Packaging
5 g in glass bottle