2-(4-fluorophenyl)-1H-imidazole

• ChemBase ID: 812991
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: [nH]1c(ncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)
• InChIKey: GTIYLLQEFVPNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-fluorophenyl)-1H-imidazole
• Synonyms: 2-(4-FLUORO-PHENYL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 4278/8/4

CALCULATED PROPERTIES

• Acid pKa: 12.705938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3266767
• LogD (pH = 7.4): 1.9896576
• Log P: 2.022248
• Molar Refractivity: 54.3308 cm^3
• Polarizability: 17.052856 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%