Description

4-Chlorophenyl trifluoromethanesulphonate (CAS: 29540-84-9) is a high-purity, organosulfur compound widely utilized in advanced organic synthesis and pharmaceutical research. With the molecular formula C₇H₄ClF₃O₃S, this reagent serves as a versatile triflate ester, enabling efficient electrophilic aromatic substitution and cross-coupling reactions. Its trifluoromethanesulfonate (triflate) group enhances reactivity, making it ideal for palladium-catalyzed transformations such as Suzuki, Heck, and Stille couplings. This compound is rigorously tested for consistency, ensuring optimal performance in complex synthetic pathways. Packaged under inert conditions to maintain stability, it is a critical tool for researchers developing novel agrochemicals, pharmaceuticals, and specialty materials.

Properties

• CAS Number: 29540-84-9
• Complexity: 300
• IUPAC Name: (4-chlorophenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
• InChI Key: NIIJLHLBNABUFL-UHFFFAOYSA-N
• Exact Mass: 259.9521773
• Molecular Formula: C7H4ClF3O3S
• Molecular Weight: 260.62
• SMILES: C1=CC(=CC=C1OS(=O)(=O)C(F)(F)F)Cl
• Topological: 51.8
• Monoisotopic Mass: 259.9521773
• Synonyms: 4-Chlorophenyl trifluoromethanesulphonate, 810-735-6, 4-Chlorophenyl trifluoromethanesulfonate, 29540-84-9, 4-Chlorophenyltriflate, (4-chlorophenyl) trifluoromethanesulfonate, Methanesulfonic acid, 1,1,1-trifluoro-, 4-chlorophenyl ester, MFCD07784323, p-Chlorophenyl trifluoromethanesulfonate, p-chlorophenyl triflate, 4-chlorophenyl triflate, SCHEMBL2941459, DTXSID10342403, SBB102342, AKOS025310334, 4-chlorophenyl (trifluoromethyl)sulfonate, 4-Chlorophenyl trifluoromethanesulfonate #, BS-22245, SY287506, DB-229081, CS-0157424, E76443

4-Chlorophenyl trifluoromethanesulphonate is extensively used as a precursor in the synthesis of aryl derivatives via cross-coupling reactions. It is particularly valuable in medicinal chemistry for constructing bioactive molecules and in material science for designing advanced polymers. The triflate group’s superior leaving ability facilitates nucleophilic substitutions, enhancing reaction yields. Researchers also employ it in catalytic systems to study mechanistic pathways. Its stability under diverse conditions makes it suitable for high-throughput screening and scale-up processes.

Safety and Hazards

GHS Hazard Statements

• H301+H311 (50%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
• H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (50%)
• Acute Tox. 3 (50%)
• Skin Corr. 1B (50%)
• Skin Irrit. 2 (50%)
• Eye Dam. 1 (50%)
• Eye Irrit. 2 (50%)
• STOT SE 3 (50%)

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