1-benzoyl-1H-imidazole

• ChemBase ID: 160957
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1cccc(c1)C(=O)n1ccnc1
• Canonical SMILES: O=C(n1cncc1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: JEGIFBGJZPYMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1H-imidazole
• IUPAC Traditional name: 1-benzoylimidazole
• Synonyms: 1H-Imidazol-1-ylphenyl-methanone; 1-Benzoyl-1H-imidazole; N-Benzoylimidazole; 1-Benzoylimidazole; N-苯甲酰基咪唑

Database IDs

• CAS Number: 10364-94-0
• EC Number: 233-805-2
• MDL Number: MFCD00014499
• Beilstein Number: 125881
• PubChem SID: 162255092
• PubChem CID: 66319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0280594
• LogD (pH = 7.4): 1.0287505
• Log P: 1.0287594
• Molar Refractivity: 48.9536 cm^3
• Polarizability: 18.598368 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Slightly Coloured Oil
• Boiling Point: 120-121°C/0.8mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%

REFERENCES

• Schilling, S., et al.: J. Biol. Chem., 278, 49773 (2003)
• Vock, C., et al.: J. Med. Chem., 49, 5552 (2003)
• Mild acylating agent. The reactivity of acylimidazoles as acylating agents can be enhanced by quaternization with, for example, benzyl bromide: Chem. Pharm. Bull., 30, 4242 (1982).