Description

2,4-Difluorobenzene-1-thiol (CAS No. 1996-44-7) is a high-purity fluorinated aromatic thiol compound with the molecular formula C₆H₄F₂S. This specialized chemical is characterized by its reactive thiol (-SH) group and two fluorine substituents at the 2 and 4 positions of the benzene ring, offering unique electronic and steric properties for advanced synthetic applications. It is supplied as a clear to pale-yellow liquid with a distinctive odor, and is rigorously tested for purity (typically ≥97% by GC) to ensure consistency in research and industrial processes. Ideal for use in pharmaceuticals, agrochemicals, and materials science, this compound serves as a versatile building block for the synthesis of sulfur-containing heterocycles, ligands, and fluorinated polymers. Proper handling under inert atmospheres is recommended due to its air-sensitive nature.

Properties

• CAS Number: 1996-44-7
• Complexity: 97.1
• IUPAC Name: 2,4-difluorobenzenethiol
• InChI: InChI=1S/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChI Key: BICHBFCGCJNCAT-UHFFFAOYSA-N
• Exact Mass: 146.00017763
• Molecular Formula: C6H4F2S
• Molecular Weight: 146.16
• SMILES: C1=CC(=C(C=C1F)F)S
• Topological: 1
• Monoisotopic Mass: 146.00017763
• Synonyms: 2,4-difluorobenzene-1-thiol, 626-557-5, 2,4-Difluorothiophenol, 1996-44-7, 2,4-Difluorobenzenethiol, Benzenethiol, 2,4-difluoro-, MFCD00203477, 2,4-difluoro-benzenethiol, SCHEMBL414404, SCHEMBL753552, 2,4-Difluorothiophenol, 97%, DTXSID70371815, SBB063928, AKOS005254923, CS-W018232, FD61254, FS-3894, DB-000567, D3342, EN300-13700

Application

2,4-Difluorobenzene-1-thiol is widely employed as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals, where its thiol group facilitates nucleophilic substitution reactions. It is also utilized in materials science for modifying surfaces or creating sulfur-containing polymers with enhanced thermal and chemical resistance. Researchers leverage its fluorinated aromatic structure in catalysis and ligand design for transition metal complexes.

Safety and Hazards

GHS Hazard Statements

• H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (15.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (15.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (13%): 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, P317, 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 (97.8%)
• Acute Tox. 4 (15.2%)
• Acute Tox. 4 (15.2%)
• Skin Irrit. 2 (15.2%)
• Eye Irrit. 2A (15.2%)
• Acute Tox. 4 (15.2%)
• STOT SE 3 (13%)

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