Description

4-Acetylphenyl Trifluoromethanesulfonate (CAS No. 109613-00-5) is a high-purity organic compound with the molecular formula C₉H₇F₃O₄S. This triflate ester derivative is widely utilized in advanced organic synthesis and pharmaceutical research due to its excellent reactivity as an electrophile. The compound features a trifluoromethanesulfonate (triflate) group attached to a 4-acetylphenyl moiety, making it a valuable intermediate for cross-coupling reactions such as Suzuki, Heck, and Stille couplings. Our product is rigorously tested for purity (typically ≥98% by HPLC) and is supplied in sealed packaging under inert conditions to ensure stability. Ideal for researchers requiring reliable triflating reagents for complex molecular transformations.

Properties

• CAS Number: 109613-00-5
• Complexity: 374
• IUPAC Name: (4-acetylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
• InChI Key: RUMMIUOXQGFCEP-UHFFFAOYSA-N
• Exact Mass: 268.00171436
• Molecular Formula: C9H7F3O4S
• Molecular Weight: 268.21
• SMILES: CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Topological: 68.8
• Monoisotopic Mass: 268.00171436
• Synonyms: 4-Acetylphenyl trifluoromethanesulfonate, 626-611-8, 109613-00-5, 4-Acetylphenyl triflate, (4-acetylphenyl) trifluoromethanesulfonate, 4-Acetylphenyltrifluoromethanesulfonate, Trifluoromethanesulfonic acid 4-acetyphenyl ester, Trifluoromethanesulfonic Acid 4-Acetylphenyl Ester, MFCD00191706, SCHEMBL1713127, DTXSID20377685, AKOS015910919, 4-Acetylphenyltrifluoromethanesulphonate, 4-acetylphenyl (trifluoromethyl)sulfonate, DB-040875, CS-0182176, ST51038337, T1709, D92508

Application

4-Acetylphenyl Trifluoromethanesulfonate serves as a versatile building block in medicinal chemistry for introducing acetylphenyl groups into target molecules via nucleophilic substitution. It is particularly useful in palladium-catalyzed cross-coupling reactions to construct biaryl systems in drug discovery. The compound also finds application in material science for synthesizing advanced polymers with tailored electronic properties. Its triflate group acts as an excellent leaving group, enabling efficient C-C bond formation under mild conditions.

Safety and Hazards

GHS Hazard Statements

• H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (97.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (95.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H351 (97.6%): Suspected of causing cancer [Warning Carcinogenicity]

Precautionary Statements

• P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (97.6%)
• Acute Tox. 3 (97.6%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (95.1%)
• STOT SE 3 (97.6%)
• Carc. 2 (97.6%)

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