Description

2,2,2-Trifluoro-1-(3,4,5-trichlorophenyl)ethanone (CAS No. 158401-00-4) is a high-purity fluorinated and chlorinated aromatic ketone with the molecular formula C₈H₂Cl₃F₃O. This specialized organic compound features a trifluoroacetyl group attached to a trichlorophenyl ring, offering unique reactivity and stability for advanced synthetic applications. With a molecular weight of 277.45 g/mol, this crystalline solid is ideal for use as a building block in pharmaceutical intermediates, agrochemical synthesis, and materials science research. Our product is rigorously tested to ensure >98% purity (HPLC) and is supplied in sealed containers under inert atmosphere to maintain stability. The compound’s distinctive combination of electron-withdrawing groups makes it particularly valuable for studying nucleophilic aromatic substitution reactions and as a precursor for heterocyclic compounds.

Properties

• CAS Number: 158401-00-4
• Complexity: 244
• IUPAC Name: 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
• InChI: InChI=1S/C8H2Cl3F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
• InChI Key: NVMZCQYOSPFJLE-UHFFFAOYSA-N
• Exact Mass: 275.912332
• Molecular Formula: C8H2Cl3F3O
• Molecular Weight: 277.4
• SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)C(F)(F)F
• Topological: 17.1
• Monoisotopic Mass: 275.912332
• Synonyms: 2,2,2-Trifluoro-1-(3,4,5-trichlorophenyl)ethanone, 158401-00-4, 3′,4′,5′-trichloro-2,2,2-trifluoroacetophenone, MFCD25460357, 2,2,2-Trifluoro-1-(3,4,5-trichlorophenyl)ethan-1-one, Ethanone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-, C8H2Cl3F3O, SCHEMBL113432, DTXSID30728760, AKOS022171776, CS-W006459, DS-5371, SY113843, DB-226748, 3′,4′,5′-Trichloro-2,2,2,-trifluoroacetophenone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-ethanone, 2,2,2-trifluoro-1-(3,4,5-trichloro-phenyl)-ethanone

Application

This trifluoromethylated ketone serves as a key intermediate in the synthesis of biologically active molecules, particularly in pharmaceutical research targeting CNS disorders. The compound’s unique electronic properties make it valuable for studying structure-activity relationships in medicinal chemistry. Researchers utilize it as a precursor for developing novel antifungal and antibacterial agents due to its halogen-rich structure. In material science, it finds application in the synthesis of specialty polymers with enhanced thermal stability.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Eye Irrit. 2 (100%)

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