Description

2,4-Dimethylbenzenethiol (CAS No. 13616-82-5) is a high-purity aromatic thiol compound with the molecular formula C₈H₁₀S. This organosulfur reagent is characterized by its two methyl substituents at the 2- and 4-positions of the benzene ring, offering unique steric and electronic properties for advanced synthetic applications. The compound appears as a colorless to pale yellow liquid with a distinctive thiol odor, and it is soluble in organic solvents such as ethanol, ether, and benzene.

With a molecular weight of 138.23 g/mol, 2,4-Dimethylbenzenethiol is widely utilized in organic synthesis, coordination chemistry, and materials science. Its high purity (>98%) makes it ideal for research applications requiring precise control over molecular structure. The product is supplied in amber glass bottles under inert atmosphere to ensure stability and prevent oxidation.

Key applications include use as a ligand in metal complexes, building block for heterocyclic compounds, and precursor for functionalized materials. Researchers value this compound for its ability to introduce thiol groups into molecular architectures with controlled regiochemistry.

Properties

• CAS Number: 13616-82-5
• Complexity: 90.6
• IUPAC Name: 2,4-dimethylbenzenethiol
• InChI: InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
• InChI Key: AMNLXDDJGGTIPL-UHFFFAOYSA-N
• Exact Mass: 138.05032149
• Molecular Formula: C8H10S
• Molecular Weight: 138.23
• SMILES: CC1=CC(=C(C=C1)S)C
• Topological: 1
• Monoisotopic Mass: 138.05032149
• Synonyms: 2,4-Dimethylbenzenethiol, 2,4-Xylenethiol, Benzenethiol, 2,4-dimethyl-, WUI5ZA7FV3, EINECS 237-100-0, UNII-WUI5ZA7FV3, NSC 202925, NSC-202925, DTXSID5065560, 2,4-Xylenethiol (8CI), DTXCID0034358, amnlxddjggtipl-uhfffaoysa-n, 13616-82-5, 2,4-Dimethylthiophenol, 2,4-Thioxylenol, 2,4-Dimethyl thiophenol, MFCD00010019, 2,4-dimethylbenzene-1-thiol, 4-Mercapto-m-xylene, 2,4-Xylenethiol; 2,4-Dimethylbenzenethiol; 2,4-Dimethylthiophenol; NSC 202925, 4-methylthiocresol, m-Xylene-4-thiol, NSC202925, Benzenethiol,dimethyl-, 2.4-Dimethyl-thiophenol, Benzenethiol,4-dimethyl-, 2,4-dimethyl-benzenethiol, SCHEMBL234687, SCHEMBL1144655, SCHEMBL27487843, SCHEMBL28243595, 2,4-Dimethylbenzenethiol, 95%, BCP08967, AKOS000120705, PS-6000, AC-29254, BP-10122, DB-042334, CS-0010544, D2648, NS00024411, EN300-20978, D81744

Application

2,4-Dimethylbenzenethiol serves as a versatile building block in organic synthesis, particularly for introducing thiol functionality into aromatic systems. Researchers employ this compound in the preparation of metal-thiolate complexes for catalysis and materials science applications. The steric influence of the dimethyl substitution pattern makes it valuable for studying sterically hindered reaction pathways. In materials chemistry, it finds use as a surface modifier and crosslinking agent for polymers and nanoparticles.

Safety and Hazards

GHS Hazard Statements

• H226 (91.4%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (13.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (94.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (93.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (91.4%)
• Acute Tox. 4 (13.8%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (94.8%)
• STOT SE 3 (93.1%)

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