Description

5H-1,2-oxathiole 2,2-dioxide (CAS No. 21806-61-1) is a high-purity sulfone derivative with the molecular formula C₃H₄O₃S. This heterocyclic compound, also known as 5H-oxathiole 2,2-dioxide (IUPAC), is characterized by its unique oxathiole ring system with a sulfone functional group. It is supplied as a stable solid with rigorously verified purity, ideal for advanced organic synthesis and materials research. Applications include its use as a versatile building block in pharmaceutical intermediates, polymer chemistry, and specialty chemical synthesis. Each batch undergoes stringent QC analysis (HPLC, GC-MS, NMR) to ensure consistency for research and industrial use. Store in a cool, dry place under inert conditions.

Properties

• CAS Number: 21806-61-1
• Complexity: 171
• IUPAC Name: 5H-oxathiole 2,2-dioxide
• InChI: InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,2H2
• InChI Key: KLLQVNFCMHPYGL-UHFFFAOYSA-N
• Exact Mass: 119.98811516
• Molecular Formula: C3H4O3S
• Molecular Weight: 120.13
• SMILES: C1C=CS(=O)(=O)O1
• Topological: 51.8
• Monoisotopic Mass: 119.98811516
• Synonyms: 5H-1,2-Oxathiole 2,2-dioxide, 5H-1,2-Oxathiole, 2,2-dioxide, 606-834-7, Prop-1-ene-1,3-sultone, 21806-61-1, 5H-oxathiole 2,2-dioxide, MFCD12405143, 1-Propene 1,3-Sultone, 5H-1,2lambda6-oxathiole-2,2-dione, 1-Propene-1,3-sultone, C3H4O3S, prop-1-ene-1,3 sultone, SCHEMBL965026, DTXSID10447528, KLLQVNFCMHPYGL-UHFFFAOYSA-N, BCP26289, BBL103386, STL557196, AKOS015998600, CS-W003828, FP32623, GS-0921, SB66825, SY029588, P2260, EN300-117081

Application

5H-1,2-oxathiole 2,2-dioxide serves as a key intermediate in the synthesis of sulfone-containing heterocycles for pharmaceutical development. Its reactive sulfone moiety enables participation in cycloaddition reactions and serves as a precursor for functionalized polymers. Researchers utilize this compound in electrolyte additive studies for lithium-ion batteries due to its potential film-forming properties. It also finds niche applications in agrochemical research and as a ligand scaffold in coordination chemistry.

Safety and Hazards

GHS Hazard Statements

• H301 (73.7%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (15.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (10.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H317 (68.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (15.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (57.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H341 (84.2%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
• H411 (68.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P203, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (73.7%)
• Acute Tox. 4 (15.8%)
• Acute Tox. 3 (10.5%)
• Skin Sens. 1B (68.4%)
• Eye Dam. 1 (15.8%)
• Eye Irrit. 2 (57.9%)
• Muta. 2 (84.2%)
• Aquatic Chronic 2 (68.4%)

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