5-chloro-2-(3-fluorophenyl)-1H-imidazole

• ChemBase ID: 803485
• Molecular Formular: C9H6ClFN2
• Molecular Mass: 196.6087432
• Monoisotopic Mass: 196.0203541
• SMILES: [nH]1c(ncc1Cl)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1ncc([nH]1)Cl
• InChI: InChI=1S/C9H6ClFN2/c10-8-5-12-9(13-8)6-2-1-3-7(11)4-6/h1-5H,(H,12,13)
• InChIKey: PFSXYVZVWRMXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-(3-fluorophenyl)-3H-imidazole
• Synonyms: 5-CHLORO-2-(3-FLUOROPHENYL)-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.603434
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.238656
• LogD (pH = 7.4): 2.3374352
• Log P: 2.3413033
• Molar Refractivity: 59.1367 cm^3
• Polarizability: 18.987206 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%