Description

1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one (CAS No. 30071-93-3) is a high-purity fluorinated aromatic ketone with the molecular formula C₁₀H₆F₆O. This compound features two trifluoromethyl groups at the 3- and 5-positions of the phenyl ring, enhancing its electron-withdrawing properties and making it a valuable intermediate in organic synthesis and pharmaceutical research. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethanone, and it is also known as 3,5-Bis(trifluoromethyl)acetophenone. The product is supplied as a crystalline solid with exceptional purity (>98%), ensuring consistent performance in demanding applications. Ideal for use in cross-coupling reactions, ligand synthesis, and as a building block for advanced materials, this compound is packaged under inert conditions to guarantee stability and longevity.

Properties

• CAS Number: 30071-93-3
• Complexity: 270
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]ethanone
• InChI: InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3
• InChI Key: MCYCSIKSZLARBD-UHFFFAOYSA-N
• Exact Mass: 256.03228378
• Molecular Formula: C10H6F6O
• Molecular Weight: 256.14
• SMILES: CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• Topological: 17.1
• Monoisotopic Mass: 256.03228378
• Synonyms: 30071-93-3, 3,5-Bis(trifluoromethyl)acetophenone, 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one, 1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one, Q6HO7HB1FG, 3,5-di(Trifluoromethyl)acetophenone, EINECS 250-023-7, DTXSID90184146, 1-(3,5-DI(TRIFLUOROMETHYL)PHENYL)ETHANONE, DTXCID00106637, 250-023-7, 3′,5′-Bis(trifluoromethyl)acetophenone, 1-(3,5-bis(trifluoromethyl)phenyl)ethanone, 1-[3,5-Bis(trifluoromethyl)phenyl]ethanone, MFCD00009910, 1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one, Ethanone, 1-[3,5-bis(trifluoromethyl)phenyl]-, 1-acetyl-3,5-bis(trifluoromethyl)benzene, C10H6F6O, 3,5-Bis(trifluoromethyl) acetophenone, 3′,5′-bis-trifluoromethylacetophenone, UNII-Q6HO7HB1FG, SCHEMBL96116, SCHEMBL2090686, CHEMBL5270359, MCYCSIKSZLARBD-UHFFFAOYSA-, CS-D1736, 3,5-Bis(trifluoromethly)acetophenone, SBB005963, AKOS005063419, AC-3615, PB14074, PS-7402, 3-Bis(trifluoromethyl)acetophenone, 3′,5′-bis(trifluoromethyl) acetophenone, ST057599, SY013714, B1949, NS00049693, 3′,5′-(DITRIFLUOROMETHYL)ACETOPHENONE, EN300-55950, 1-[3,5-bis(trifluoromethyl)-phenyl]-ethanone, 1-[3,5-Bis(trifluoromethyl)phenyl]ethanone #, 3′,5′-Bis(trifluoromethyl)acetophenone, 98%, 1-[3,5 bis-(trifluoro-methyl)phenyl]ethane-1-one, Z844452604, 3 inverted exclamation mark ,5 inverted exclamation mark -Bis(trifluoromethyl)acetophenone, 3 inverted exclamation marka,5 inverted exclamation marka-Bis(trifluoromethyl)acetophenone, InChI=1/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

Application

1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one is widely employed as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its strong electron-withdrawing trifluoromethyl groups make it valuable in Pd-catalyzed cross-coupling reactions and as a precursor for ligands in catalysis. Researchers also utilize it to develop fluorinated liquid crystals and polymers with enhanced thermal and chemical resistance. Additionally, it serves as a scaffold in medicinal chemistry for designing bioactive molecules targeting CNS and metabolic disorders.

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 (98%): 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 (98%)

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