Description

3,4-Dichlorothiophenol (CAS No. 5858-17-3) is a high-purity organosulfur compound with the molecular formula C₆H₄Cl₂S and the IUPAC name 3,4-dichlorobenzenethiol. This aromatic thiol is characterized by two chlorine substituents at the 3 and 4 positions of the benzene ring, making it a versatile intermediate in organic synthesis and pharmaceutical applications. It is supplied as a crystalline solid or solution, with exceptional purity (>98%) suitable for research, catalysis, and fine chemical production. Store under inert conditions to prevent oxidation. Ideal for use in cross-coupling reactions, ligand synthesis, and as a building block for agrochemicals and pharmaceuticals.

Properties

• CAS Number: 5858-17-3
• Complexity: 97.1
• IUPAC Name: 3,4-dichlorobenzenethiol
• InChI: InChI=1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChI Key: HNJZDPKMMZXSKT-UHFFFAOYSA-N
• Exact Mass: 177.9410767
• Molecular Formula: C6H4Cl2S
• Molecular Weight: 179.07
• SMILES: C1=CC(=C(C=C1S)Cl)Cl
• Topological: 1
• Monoisotopic Mass: 177.9410767
• Synonyms: 3,4-Dichlorothiophenol, 3,4-Dichlorobenzenethiol, Benzenethiol, 3,4-dichloro-, EINECS 227-485-3, HNJZDPKMMZXSKT-UHFFFAOYSA-, DTXSID80207292, DTXCID80129783, 227-485-3, hnjzdpkmmzxskt-uhfffaoysa-n, inchi=1/c6h4cl2s/c7-5-2-1-4(9)3-6(5)8/h1-3,9h, 5858-17-3, 1,2-Dichloro-4-benzenethiol, 3,4-Dichloro thiophenol, 3,4-dichlorobenzene-1-thiol, MFCD00004840, 3,4dichloro-thiophenol, 3,4-dichloro-thiophenol, 3 ,4-dichlorobenzenethiol, 3.4-Dichlorobenzene thiol, 3,4-dichlorophenylmercaptan, SCHEMBL364114, 3,4-bis(chloranyl)benzenethiol, SCHEMBL1145426, SCHEMBL2303584, 3,4-Dichlorobenzenethiol, 97%, SBB058938, AKOS005206957, FD36242, PS-8554, DB-021875, CS-0187805, D1697, NS00033967, ST51036725, EN300-83296, F20927, A831936

Application

3,4-Dichlorothiophenol is widely used as a key precursor in the synthesis of sulfur-containing heterocycles and pharmaceutical intermediates. It serves as a nucleophile in SN_Ar reactions and participates in metal-catalyzed cross-coupling to form thioethers. Researchers utilize it to develop novel ligands for transition metal catalysts in asymmetric synthesis. Its dichlorinated structure makes it valuable for designing bioactive molecules in agrochemical research.

Safety and Hazards

GHS Hazard Statements

• H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.8%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (97.9%)
• Skin Irrit. 2 (97.9%)
• Eye Dam. 1 (83.3%)
• Eye Irrit. 2 (14.6%)
• STOT SE 3 (95.8%)

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