Description

1-Benzoyl-3-nonafluorobutyl-5-(trifluoromethyl)pyrazole (CAS No. 247126-42-7) is a highly fluorinated pyrazole derivative with the molecular formula C₁₅H₆F₁₂N₂O. This specialized organofluorine compound features a benzoyl group at the 1-position, a nonafluorobutyl substituent at the 3-position, and a trifluoromethyl group at the 5-position of the pyrazole ring. Its IUPAC name is [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]-phenylmethanone. The compound exhibits unique physicochemical properties due to its high fluorine content, including enhanced lipophilicity, thermal stability, and chemical inertness. It is supplied as a high-purity solid (>95%) and should be stored under inert conditions at -20°C to maintain stability. This product is intended for research applications in fluorinated material synthesis, medicinal chemistry, and agrochemical development.

Properties

• CAS Number: 247126-42-7
• Complexity: 639
• IUPAC Name: [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]-phenyl-methanone
• InChI: InChI=1S/C15H6F12N2O/c16-11(17,13(21,22)14(23,24)15(25,26)27)8-6-9(12(18,19)20)29(28-8)10(30)7-4-2-1-3-5-7/h1-6H
• InChI Key: ACRZCQNTMPTXMK-UHFFFAOYSA-N
• Exact Mass: 458.0288508
• Molecular Formula: C15H6F12N2O
• Molecular Weight: 458.20
• SMILES: C1=CC=C(C=C1)C(=O)N2C(=CC(=N2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Topological: 34.9
• Monoisotopic Mass: 458.0288508
• Synonyms: 247126-42-7, 1-Benzoyl-3(5)-nonafluorobutyl-5(3)-(trifluoromethyl)pyrazole, 1-Benzoyl-3-nonafluorobutyl-5-(trifluoromethyl)pyrazole, [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]-phenylmethanone, 1-Benzoyl-3(5)-(nonafluorobutyl)-5(3)-(trifluoromethyl)pyrazole, XJA12642, AKOS007930720

Application

This fluorinated pyrazole derivative serves as a versatile building block in organofluorine chemistry. Researchers utilize it to develop novel fluorinated pharmaceuticals with improved metabolic stability and membrane permeability. It is also employed in materials science for creating hydrophobic coatings and specialty polymers. The compound’s unique electronic properties make it valuable for designing advanced catalysts and ligands in asymmetric synthesis.

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