4-(4-fluorophenyl)-1H-imidazole; nitric acid

• ChemBase ID: 264872
• Molecular Formular: C9H8FN3O3
• Molecular Mass: 225.1765232
• Monoisotopic Mass: 225.05496935
• SMILES: [N+](=O)([O-])O.n1c(c2ccc(cc2)F)c[nH]c1
• Canonical SMILES: Fc1ccc(cc1)c1nc[nH]c1.[O-][N+](=O)O
• InChI: InChI=1S/C9H7FN2.HNO3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9;2-1(3)4/h1-6H,(H,11,12);(H,2,3,4)
• InChIKey: SQZHILDETKSYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H-imidazole; nitric acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H-imidazole; acid, nitric
• Synonyms: 4-(4-fluorophenyl)-1H-imidazole; nitric acid

Database IDs

• MDL Number: MFCD14705661
• PubChem SID: 164320782
• PubChem CID: 47002312

CALCULATED PROPERTIES

• Acid pKa: 13.760276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5537192
• LogD (pH = 7.4): 2.0172706
• Log P: 2.0305533
• Molar Refractivity: 43.9934 cm^3
• Polarizability: 17.737555 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%