Description

1,3,2Lambda6-benzodioxathiole-2,2-dione (CAS No. 4074-55-9) is a high-purity heterocyclic sulfone compound with the molecular formula C₆H₄O₄S. This specialized chemical features a benzodioxathiole core structure with a sulfone (dioxide) functional group, offering unique reactivity for advanced synthetic applications. Ideal for pharmaceutical intermediates, material science research, and organocatalysis development. Supplied as a crystalline solid with ≥95% purity (HPLC), characterized by ¹H/¹³C NMR and LC-MS. Store in airtight containers at 2-8°C under inert atmosphere. For research use only – not for drug or household use.

Properties

• CAS Number: 4074-55-9
• Complexity: 220
• IUPAC Name: 1,3,2lambda6-benzodioxathiole 2,2-dioxide
• InChI: InChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
• InChI Key: ORZMSMCZBZARKY-UHFFFAOYSA-N
• Exact Mass: 171.98302978
• Molecular Formula: C6H4O4S
• Molecular Weight: 172.16
• SMILES: C1=CC=C2C(=C1)OS(=O)(=O)O2
• Topological: 61
• Monoisotopic Mass: 171.98302978
• Synonyms: 1,3,2lambda6-benzodioxathiole-2,2-dione, 886-563-0, 4074-55-9, 1,3,2-Benzodioxathiole, 2,2-dioxide, Benzo[d][1,3,2]dioxathiole 2,2-dioxide, 1,3,2-benzodioxathiole 2,2-dioxide, 1,3,2lambda6-benzodioxathiole 2,2-dioxide, benzene sulfate, Pyrocatechol cyclic sulfate, SCHEMBL1281505, DTXSID00396293, ORZMSMCZBZARKY-UHFFFAOYSA-N, EAA07455, 1,3,2-benzodioxathiol 2,2-dioxide, AKOS005090457, Benzo[d][1,3,2]dioxathiole2,2-dioxide, 4J-025, G28090, EN300-2009882

Application

This compound serves as a key building block in the synthesis of sulfur-containing heterocycles for medicinal chemistry applications. Researchers utilize it as a precursor for developing novel benzodioxathiole derivatives with potential biological activity. In materials science, it finds use in the preparation of specialty polymers with enhanced thermal stability. The sulfone moiety makes it valuable for studying nucleophilic substitution reactions in heterocyclic systems.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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