2-(4-nitrophenyl)-1H-imidazole hydrochloride

• ChemBase ID: 71953
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1c(ccc(c1)c1[nH]ccn1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ncc[nH]1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9;/h1-6H,(H,10,11);1H
• InChIKey: BWANNMWFNRUYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(4-nitrophenyl)-1H-imidazole hydrochloride
• Synonyms: 2-(4-Nitrophenyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD12912834
• PubChem SID: 162037246
• PubChem CID: 45791753

CALCULATED PROPERTIES

• Acid pKa: 12.550503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1807809
• LogD (pH = 7.4): 1.7939312
• Log P: 1.8195302
• Molar Refractivity: 61.4391 cm^3
• Polarizability: 19.274534 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 1.856

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%