Description

But-3-yn-2-yl 4-methylbenzene-1-sulfonate (CAS No. 53487-52-8) is a high-purity sulfonate ester compound with the molecular formula C₁₁H₁₂O₃S. This specialized chemical is widely utilized in organic synthesis, particularly as a versatile alkylating or sulfonylating reagent in the development of pharmaceuticals, agrochemicals, and advanced materials. Its unique alkyne functionality allows for further modifications via click chemistry, making it valuable for cross-coupling reactions and polymer science applications. Supplied as a clear to pale-yellow liquid, it is rigorously tested for purity (typically ≥95%) and stability under controlled storage conditions (2-8°C under inert atmosphere). Ideal for research laboratories and industrial R&D, this product is packaged in amber glass vials with certified analytical data (NMR, HPLC, MS) to ensure reproducibility in sensitive synthetic workflows.

Properties

• CAS Number: 53487-52-8
• Complexity: 336
• IUPAC Name: 1-methylprop-2-ynyl 4-methylbenzenesulfonate
• InChI: InChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
• InChI Key: XWRDBUBKBUYLQI-UHFFFAOYSA-N
• Exact Mass: 224.05071541
• Molecular Formula: C11H12O3S
• Molecular Weight: 224.28
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C)C#C
• Topological: 51.8
• Monoisotopic Mass: 224.05071541
• Synonyms: 53487-52-8, but-3-yn-2-yl 4-methylbenzene-1-sulfonate, 806-892-5, p-Toluenesulfonic Acid 1-Butyn-3-yl Ester, but-3-yn-2-yl 4-methylbenzenesulfonate, 1-Butyn-3-yl p-Toluenesulfonate, MFCD00060095, 1-Methyl-2-propynyl p-toluenesulfonate, (RS)-1-Methyl-2-propynyl p-toluenesulfonate, 2-tosyloxy-3-butyne, 1-butyn-3-ol tosylate, (1-butyn-3-yl)tosylate, SCHEMBL1393862, AB8844, AKOS015840402, but-3-yn-2-yl4-methylbenzenesulfonate, 3-Butyn-2-yl 4-Methylbenzenesulfonate, FH-0722, SY052941, DB-052342, CS-0158580, p-toluenesulphonic acid-1-butin- 3-yl ester, T1224, (RS)-1-Methyl-2-propynyl-p-toluenesulfonate, 1-Methyl-2-propynyl 4-methylbenzenesulfonate #, EN300-7090854, (RS)-1-Methyl-2-propynyl p-toluenesulfonate, 95%

But-3-yn-2-yl 4-methylbenzene-1-sulfonate serves as a key intermediate in Sonogashira coupling and Huisgen cycloaddition reactions for pharmaceutical derivatization. Its tosylate group enables efficient nucleophilic substitutions in asymmetric synthesis, while the terminal alkyne moiety facilitates bioconjugation in probe development. Researchers employ this compound in material science for functionalizing polymers with sulfonate ester linkages. It also finds use in catalytic system optimization due to its balanced reactivity profile.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)

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