Description

2-Propyn-1-ol, 1-benzenesulfonate (CAS No. 6165-75-9) is a high-purity sulfonate ester with the molecular formula C₉H₈O₃S. This compound, also known as prop-2-ynyl benzenesulfonate (IUPAC name), is a versatile intermediate in organic synthesis and pharmaceutical research. It features a reactive propargyl group and a benzenesulfonate moiety, making it valuable for click chemistry, cross-coupling reactions, and polymer modifications. The product is supplied as a clear to pale-yellow liquid with ≥95% purity (GC), ensuring consistency for sensitive applications. Suitable for use under inert conditions, it is packaged in amber glass vials to prevent degradation. Ideal for researchers in medicinal chemistry, materials science, and catalysis.

Properties

• CAS Number: 6165-75-9
• Complexity: 285
• IUPAC Name: prop-2-ynyl benzenesulfonate
• InChI: InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
• InChI Key: RAGBYXLIHQFIPK-UHFFFAOYSA-N
• Exact Mass: 196.01941529
• Molecular Formula: C9H8O3S
• Molecular Weight: 196.22
• SMILES: C#CCOS(=O)(=O)C1=CC=CC=C1
• Topological: 51.8
• Monoisotopic Mass: 196.01941529
• Synonyms: Propargyl benzenesulfonate, 6165-75-9, 2-Propyn-1-ol, 1-benzenesulfonate, EINECS 228-203-1, DTXSID10884232, DTXCID901023686, Prop-2-yn-1-yl benzenesulfonate, prop-2-ynyl benzenesulfonate, MFCD00013459, C9H8O3S, 2-propynyl benzenesulfonate, Prop-2-ynyl benzenesulphonate, JZ37EVH5NA, SCHEMBL254799, 2-Propyn-1-yl benzenesulfonate, Propargyl benzenesulfonate, 96%, AKOS005206714, CS-W010595, FP34426, SB17961, AC-33573, MS-20649, SY106411, DB-024446, NS00043608, ST50825392, D70393

Application

2-Propyn-1-ol, 1-benzenesulfonate is widely used as a key intermediate in the synthesis of pharmaceuticals and agrochemicals. Its propargyl group enables efficient participation in Huisgen cycloaddition (click chemistry) for bioconjugation and polymer functionalization. Researchers also employ it in palladium-catalyzed cross-coupling reactions to construct complex organic frameworks. The benzenesulfonate moiety acts as a leaving group in nucleophilic substitution reactions, facilitating the introduction of propargyl functionalities.

Safety and Hazards

GHS Hazard Statements

• H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.8%): 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 (97.8%)
• Eye Irrit. 2 (97.8%)
• STOT SE 3 (97.8%)

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