2-(2,4-difluorophenyl)-1H-imidazole

• ChemBase ID: 810399
• Molecular Formular: C9H6F2N2
• Molecular Mass: 180.1541464
• Monoisotopic Mass: 180.04990464
• SMILES: [nH]1c(ncc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ncc[nH]1
• InChI: InChI=1S/C9H6F2N2/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-5H,(H,12,13)
• InChIKey: UTESDAIRLAONKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1H-imidazole
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1H-imidazole
• Synonyms: 2-(2,4-DIFLUORO-PHENYL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 885278-05-7

CALCULATED PROPERTIES

• Acid pKa: 12.20377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6811745
• LogD (pH = 7.4): 2.1514115
• Log P: 2.16495
• Molar Refractivity: 54.5472 cm^3
• Polarizability: 16.77756 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%