Description

3-(Trifluoromethyl)benzenesulfonyl chloride (CAS No. 777-44-6) is a high-purity sulfonyl chloride derivative with the molecular formula C₇H₄ClF₃O₂S. This compound is a versatile reagent widely used in organic synthesis, particularly in the preparation of sulfonamides, sulfonate esters, and other sulfonyl-containing compounds. Its trifluoromethyl group enhances reactivity and stability, making it valuable for pharmaceutical, agrochemical, and materials science applications. The product is supplied as a clear to pale yellow liquid with a characteristic pungent odor, and it should be stored under inert conditions to prevent hydrolysis. Suitable for use in nucleophilic substitution reactions, it is an essential building block for researchers developing novel bioactive molecules or advanced materials.

Properties

• CAS Number: 777-44-6
• Complexity: 293
• IUPAC Name: 3-(trifluoromethyl)benzenesulfonyl chloride
• InChI: InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChI Key: ONCAZCNPWWQQMW-UHFFFAOYSA-N
• Exact Mass: 243.9572627
• Molecular Formula: C7H4ClF3O2S
• Molecular Weight: 244.62
• SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)(F)F
• Topological: 42.5
• Monoisotopic Mass: 243.9572627
• Synonyms: 3-(Trifluoromethyl)benzenesulfonyl chloride, 777-44-6, 3-(trifluoromethyl)benzenesulphonyl chloride, DTXSID80369809, DTXCID90320845, 628-089-7, 3-(Trifluoromethyl)Benzene-1-Sulfonyl Chloride, 3-trifluoromethylbenzenesulfonyl chloride, m-trifluoromethylbenzenesulfonyl chloride, BENZENESULFONYL CHLORIDE, 3-(TRIFLUOROMETHYL)-, m-Trifluoromethylphenylsulfonyl chloride, 3-(trifluoromethyl)-benzenesulfonyl chloride, MFCD00014724, 3-trifluoromethylbenzenesulfochloride, 3-(trifluoromethyl)phenylsulfonyl chloride, 3-(Trifluoromethyl)benzenesulfonic acid chloride, SCHEMBL67827, alpha,alpha,alpha-Trifluorotoluene-3-sulfonyl Chloride, SCHEMBL27468574, ALBB-018195, SBB063783, 3-trifluormethylbenzenesulfonylchloride, 3-trifluoromethylbenzenesulfonylchoride, AKOS000265221, 3-trifluoromethylbenzenesulfonylchloride, 3-trifluoromethylphenylsulfonyl chloride, 3trifluoromethylbenzenesulfonyl chloride, 3-trifluromethyl-benzenesulfonyl chloride, 3-trifluoromethyl-benzenesulfonyl chloride, 3-trifluoromethylbenzene-sulfonyl chloride, 3-Trifluoromethylbenzenesulphonyl chloride, 3-trifluoromethyl benzene sulfonyl chloride, 3-(trifluormethyl)-benzenesulfonyl chloride, 3-(trifluromethyl)-benzenesulfonyl chloride, 3-(trifluoromethyl)benzene-sulfonyl chloride, 3-trifluoromethylbenzene-1-sulfonyl chloride, 3-trifluoromethylphenylsulfonic acid chloride, CS-0071055, ST51039949, T1910, 3-(trifluoromethyl)benzene-1-sulfonylchloride, 3-trifluoromethylbenzenesulfonic acid chloride, EN300-17009, 3-(trifluoromethyl) benzene-1-sulfonyl chloride, 3-(trifluoromethyl)-benzene-1-sulfonyl chloride, 12B-066, Z56858182, F2167-0007

Application

3-(Trifluoromethyl)benzenesulfonyl chloride is primarily used as a sulfonylation agent in organic synthesis to introduce the sulfonyl functional group into target molecules. It is commonly employed in the preparation of sulfonamide derivatives, which are key intermediates in pharmaceutical and agrochemical development. The trifluoromethyl group enhances the compound’s lipophilicity and metabolic stability, making it valuable for drug discovery applications. Researchers also utilize this reagent in polymer chemistry and materials science to modify surface properties or create specialized coatings.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)

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