4-phenyl-1H-imidazole

• ChemBase ID: 2951
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1ccc(cc1)c1c[nH]cn1
• Canonical SMILES: c1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
• InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-imidazole
• IUPAC Traditional name: @4-phenyl-1h-imidazole; 4-phenyl-1h-imidazole
• Synonyms: 4-Phenyl-1h-Imidazole; 4-Phenylimidazole; 4(5)-Phenylimidazole; 4-Phenyl-1H-imidazole; 5-Phenylimidazole; NSC 195337; 4-Phenylimidazole; 5-Phenyl-1H-imidazole; 4-苯基咪唑

Database IDs

• CAS Number: 670-95-1
• EC Number: 211-580-1
• MDL Number: MFCD00005197
• Beilstein Number: 2969
• PubChem SID: 160966398; 24848681; 46505188
• PubChem CID: 69590

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7106905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4123147
• LogD (pH = 7.4): 1.874641
• Log P: 1.8878515
• Molar Refractivity: 43.777 cm^3
• Polarizability: 18.177217 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -0.7
• Solubility (Water): 2.89e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 128-131 °C(lit.); 128-131°C; 143-145°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 97%; 98+%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

DrugBank - DB03254

Drug information: experimental

Sigma Aldrich - 144754

Packaging
5, 10 g in poly bottle

Toronto Research Chemicals - P335250

An imidazole derivative as antitermite agent.

REFERENCES

• Yano, J., et al.: J. Biol. Chem., 275, 31086 (2000)
• Ogura, H., et al.: Biochemistry, 43, 14712 (2000)
• Chen, L., et al.: J. Bacteriol., 187, 4992 (2000)