Description

3,4-Difluorobenzenethiol (CAS No. 60811-24-7) is a high-purity organosulfur compound with the molecular formula C₆H₄F₂S. This aromatic thiol features two fluorine substituents at the 3- and 4-positions of the benzene ring, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 146.16 g/mol, it is a versatile building block in pharmaceutical, agrochemical, and materials science research. The compound is supplied as a clear to pale-yellow liquid with a characteristic thiol odor, and its purity is rigorously verified by GC-MS, ¹H NMR, and ¹⁹F NMR to ensure consistency for sensitive reactions. Ideal for nucleophilic aromatic substitution, metal-catalyzed cross-coupling, and ligand synthesis, this reagent is packaged under inert gas to prevent oxidation and maintain stability. Store in a cool, dry place away from light and oxidizing agents.

Properties

• CAS Number: 60811-24-7
• Complexity: 97.1
• IUPAC Name: 3,4-difluorobenzenethiol
• InChI: InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChI Key: BGVRHDQMTMPAEZ-UHFFFAOYSA-N
• Exact Mass: 146.00017763
• Molecular Formula: C6H4F2S
• Molecular Weight: 146.16
• SMILES: C1=CC(=C(C=C1S)F)F
• Topological: 1
• Monoisotopic Mass: 146.00017763
• Synonyms: 3,4-difluorobenzenethiol, 628-359-4, 3,4-Difluorothiophenol, 60811-24-7, 3,4-Difluoro thiophenol, 3,4-difluorobenzene-1-thiol, Benzenethiol, 3,4-difluoro-, MFCD03094279, 3,4-difluoro-thiophenol, 3.4-Difluorobenzenethiol, 3,4-difluoro benzenethiol, 3,4-difluorobenzene-thiol, SCHEMBL157175, SCHEMBL755035, 3,4-Difluorothiophenol, 96%, DTXSID60380890, SBB086488, AKOS009031157, CS-W018233, PS-8948, AC-11522, PD193853, D4121, EN300-13619, Q27453379, F0001-4276, 2XG

Application

3,4-Difluorobenzenethiol is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and antimicrobial agents. Its electron-withdrawing fluorine atoms enhance reactivity in palladium-catalyzed coupling reactions, making it valuable for constructing complex heterocycles. In materials science, it serves as a precursor for self-assembled monolayers (SAMs) and conductive polymers due to its thiol group’s affinity for metal surfaces. Researchers also employ it in the preparation of liquid crystals and advanced agrochemicals where fluorine substitution improves bioavailability and stability.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.7%): 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.7%)

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