4-(4,5-diphenyl-1H-imidazol-2-yl)phenol

• ChemBase ID: 155833
• Molecular Formular: C21H16N2O
• Molecular Mass: 312.36454
• Monoisotopic Mass: 312.12626314
• SMILES: c1ccc(cc1)c1c(nc([nH]1)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H16N2O/c24-18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16/h1-14,24H,(H,22,23)
• InChIKey: JMBUODONIOAHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-diphenyl-1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 4-(4,5-diphenyl-1H-imidazol-2-yl)phenol
• Synonyms: 2-(4-Hydroxyphenyl)-4,5-diphenylimidazole; HDI; 4-(4,5-Diphenyl-2-imidazolyl)phenol

Database IDs

• CAS Number: 1752-94-9
• MDL Number: MFCD00740542
• Beilstein Number: 263642
• PubChem SID: 24887065; 162249971
• PubChem CID: 5385986

CALCULATED PROPERTIES

• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 9.648082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.065661
• LogD (pH = 7.4): 5.172237
• Log P: 5.176283
• Molar Refractivity: 105.8732 cm^3
• Polarizability: 40.15716 Å^3

PROPERTIES

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-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Suitability: suitable for chemiluminescence
• Empirical Formula (Hill Notation): C21H16N2O

DETAILS

Sigma Aldrich - 76864

Application
chemiluminescence: suitable as amplifier for 3-aminophthalhyrazide (Luminol)
Other Notes
Potent peroxidase chemiluminescence enhancer for luminol and H2O2 1