2-(3-nitrophenyl)-1H-imidazole hydrochloride

• ChemBase ID: 261250
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: [N+](=O)(c1cc(c2ncc[nH]2)ccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ncc[nH]1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9;/h1-6H,(H,10,11);1H
• InChIKey: XSWYUWWNSGOBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(3-nitrophenyl)-1H-imidazole hydrochloride
• Synonyms: 2-(3-nitrophenyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD12912833
• PubChem SID: 164317160
• PubChem CID: 45791752

CALCULATED PROPERTIES

• Acid pKa: 12.575958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1741165
• LogD (pH = 7.4): 1.7932079
• Log P: 1.8195302
• Molar Refractivity: 61.4391 cm^3
• Polarizability: 19.273815 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%