Description

3-Chloro-2-methylbenzenethiol (CAS No. 53249-76-6) is a high-purity organosulfur compound with the molecular formula C₇H₇ClS. This aromatic thiol derivative features a chloro substituent at the 3-position and a methyl group at the 2-position of the benzene ring, offering unique reactivity for synthetic applications. The compound is supplied as a clear to pale yellow liquid with a characteristic thiol odor, and is rigorously tested to meet stringent quality standards (typically ≥95% purity by GC). Ideal for use in pharmaceutical intermediates, ligand synthesis, and materials science research. Proper handling under inert atmosphere is recommended due to potential sensitivity to oxidation. Packaged in amber glass bottles with secure closures to ensure stability during shipping and storage.

Properties

• CAS Number: 53249-76-6
• Complexity: 94.9
• IUPAC Name: 3-chloro-2-methyl-benzenethiol
• InChI: InChI=1S/C7H7ClS/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
• InChI Key: QDSPMTRKJURMOL-UHFFFAOYSA-N
• Exact Mass: 157.9956991
• Molecular Formula: C7H7ClS
• Molecular Weight: 158.65
• SMILES: CC1=C(C=CC=C1Cl)S
• Topological: 1
• Monoisotopic Mass: 157.9956991
• Synonyms: 3-Chloro-2-methylbenzenethiol, 53249-76-6, 3-Chloro-2-methylbenzene-1-thiol, 3-Chloro-2-methylthiophenol, 3-chloro-2-methyl-thiophenol, SCHEMBL2046405, SCHEMBL2095595, QDSPMTRKJURMOL-UHFFFAOYSA-N, AKOS006309570, CS-0257550, EN300-673784

Application

3-Chloro-2-methylbenzenethiol serves as a versatile building block in organic synthesis, particularly for the preparation of sulfur-containing heterocycles and metal-chelating ligands. The compound finds application in pharmaceutical research as a precursor for bioactive molecules targeting enzyme inhibition. In materials science, it may be employed for surface modification or as a chain transfer agent in polymerization reactions. The presence of both thiol and chloro functionalities allows for sequential functionalization via nucleophilic substitution or oxidative coupling strategies.

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