4-(4-fluorophenyl)-5-nitro-1H-imidazole

• ChemBase ID: 254569
• Molecular Formular: C9H6FN3O2
• Molecular Mass: 207.1612432
• Monoisotopic Mass: 207.04440467
• SMILES: c1([N+](=O)[O-])c(nc[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc[nH]c1[N+](=O)[O-]
• InChI: InChI=1S/C9H6FN3O2/c10-7-3-1-6(2-4-7)8-9(13(14)15)12-5-11-8/h1-5H,(H,11,12)
• InChIKey: GIIYFQFCQCAPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-nitro-1H-imidazole
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-nitro-1H-imidazole
• Synonyms: 4-(4-fluorophenyl)-5-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD09863307
• PubChem SID: 164310479
• PubChem CID: 24230551

CALCULATED PROPERTIES

• Acid pKa: 6.98454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0471916
• LogD (pH = 7.4): 1.6053085
• Log P: 2.0598285
• Molar Refractivity: 50.5714 cm^3
• Polarizability: 19.67573 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%