Description

4-(Trifluoroacetyl)toluene (CAS No. 394-59-2) is a high-purity fluorinated aromatic ketone with the molecular formula C₉H₇F₃O and IUPAC name 2,2,2-trifluoro-1-(4-methylphenyl)ethanone. This specialized organic compound features a trifluoroacetyl group attached to a toluene ring, offering unique reactivity and stability for advanced synthetic applications. Our product is rigorously tested to ensure >98% purity (GC), with stringent controls for moisture and impurities. Supplied in amber glass bottles under inert gas to prevent degradation, it is ideal for use as a building block in pharmaceutical intermediates, agrochemicals, and materials science research. The compound’s trifluoromethyl group enhances lipophilicity and metabolic stability, making it valuable for medicinal chemistry and drug discovery. Technical data including NMR, HPLC, and MS spectra are available upon request.

Properties

• CAS Number: 394-59-2
• Complexity: 190
• IUPAC Name: 2,2,2-trifluoro-1-(p-tolyl)ethanone
• InChI: InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
• InChI Key: DYILUJUELMWXAL-UHFFFAOYSA-N
• Exact Mass: 188.04489933
• Molecular Formula: C9H7F3O
• Molecular Weight: 188.15
• SMILES: CC1=CC=C(C=C1)C(=O)C(F)(F)F
• Topological: 17.1
• Monoisotopic Mass: 188.04489933
• Synonyms: 4-(Trifluoroacetyl)toluene, DTXSID00192590, NSC 142255, DTXCID40115081, dyilujuelmwxal-uhfffaoysa-n, 394-59-2, 2,2,2-trifluoro-1-(p-tolyl)ethanone, 4′-Methyl-2,2,2-trifluoroacetophenone, 2,2,2-trifluoro-1-(4-methylphenyl)ethanone, 2,2,2-trifluoro-1-p-tolylethanone, 2,2,2-Trifluoro-4′-methylacetophenone, 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-one, MFCD00052338, p-Trifluoroacetyltoluene, NSC142255, 4-Trifluoroacetyltoluene, Ethanone, 2,2,2-trifluoro-1-(4-methylphenyl)-, trifluoromethyl-4-tolylketone, SCHEMBL1047383, SCHEMBL7054999, (trifluoromethyl)-p-tolyl ketone, SBB090722, AKOS000442189, FS-1137, NSC-142255, SY050055, DB-049417, CS-0077582, ST50825284, T1973, 2,2,2-trifluoro-1-(4-methylphenyl)-ethanone, EN300-118960, acetophenone, alpha-alpha-alpha-trifluoro-4-methyl-, 2,2,2-Trifluoro-4 inverted exclamation mark -methylacetophenone

Application

4-(Trifluoroacetyl)toluene serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and bioactive molecules. Its electron-withdrawing trifluoroacetyl group facilitates nucleophilic aromatic substitutions in medicinal chemistry. The compound is particularly useful in developing PET radiotracers and CNS-active compounds due to its ability to cross the blood-brain barrier. Researchers also employ it as a precursor for liquid crystal materials and specialty polymers with enhanced thermal stability.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (85.7%)

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.