Description

2,5-Xylenethiol (CAS No. 4001-61-0) is a high-purity organic compound with the molecular formula C₈H₁₀S, also known as 2,5-dimethylbenzenethiol. This aromatic thiol features a benzene ring substituted with two methyl groups at the 2 and 5 positions and a thiol (-SH) functional group, making it a valuable building block in organic synthesis and materials science. With a molecular weight of 138.23 g/mol, it is a clear to pale yellow liquid with a distinctive sulfurous odor, soluble in organic solvents like ethanol and ether but insoluble in water.

Our 2,5-Xylenethiol is rigorously tested for purity and consistency, ensuring optimal performance in research and industrial applications. It is ideal for use in ligand synthesis, polymer modification, and as a precursor in pharmaceutical and agrochemical intermediates. Proper handling under inert conditions is recommended due to its sensitivity to oxidation. Available in various packaging options, including amber glass bottles and sealed ampoules, to maintain stability and shelf life.

Properties

• CAS Number: 4001-61-0
• Complexity: 90.6
• IUPAC Name: 2,5-dimethylbenzenethiol
• InChI: InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
• InChI Key: NHAUBUMQRJWWAT-UHFFFAOYSA-N
• Exact Mass: 138.05032149
• Molecular Formula: C8H10S
• Molecular Weight: 138.23
• SMILES: CC1=CC(=C(C=C1)C)S
• Topological: 1
• Monoisotopic Mass: 138.05032149
• Synonyms: 2,5-Dimethylthiophenol, 2,5-Dimethylbenzenethiol, Benzenethiol, 2,5-dimethyl-, 2,5-Xylenethiol, EINECS 223-649-3, 2NV04MU9ER, UNII-2NV04MU9ER, DTXSID3063259, DTXCID2039706, nhaubumqrjwwat-uhfffaoysa-n, 4001-61-0, 2,5-Dimethyl thiophenol, MFCD00010020, 2,5-dimethylbenzene-1-thiol, 2,5-dimethyl-benzenethiol, p-Xylenethiol, 2-Mercapto-p-xylene, 2,5dimethylthiophenol, 2,5-dimethyl-thiophenol, 2,5-Dimethyl-benzolthiol, 2,5-Dimethylbenzenethiol #, SCHEMBL394229, SCHEMBL1201140, CHEMBL1433856, SCHEMBL27422421, SCHEMBL27636802, 2,5-Dimethylbenzenethiol, 97%, EAA00161, AC9804, AKOS000120704, PS-5796, NCGC00189400-01, AC-10704, SY049369, DB-020134, D2393, NS00030696, EN300-20977, 2,5-Dimethylbenzenethiol, 90%, technical grade

Application

2,5-Xylenethiol is widely used as a key intermediate in organic synthesis, particularly in the preparation of sulfur-containing ligands for metal coordination chemistry. It serves as a versatile building block in the development of pharmaceuticals, agrochemicals, and specialty polymers. Researchers also utilize it in surface modification and catalysis studies due to its reactive thiol group.

Safety and Hazards

GHS Hazard Statements

• H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (14.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (14.9%)
• Acute Tox. 4 (14.9%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (95.7%)

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