Cas no 4430-23-3 (3H-2,1lambda6-benzoxathiole-1,1-dione)

3H-2,1λ?-benzoxathiole-1,1-dione is a sulfur-containing heterocyclic compound featuring a benzoxathiole core with a sulfone functional group. Its unique structure imparts stability and reactivity, making it valuable in synthetic organic chemistry, particularly as an intermediate in the preparation of pharmaceuticals and agrochemicals. The sulfone moiety enhances electrophilic character, facilitating nucleophilic substitution reactions, while the fused aromatic system contributes to structural rigidity. This compound is often employed in the development of biologically active molecules due to its ability to modulate electronic and steric properties. High purity grades are available for research and industrial applications, ensuring consistent performance in complex synthetic pathways.
3H-2,1lambda6-benzoxathiole-1,1-dione structure
4430-23-3 structure
Product Name:3H-2,1lambda6-benzoxathiole-1,1-dione
CAS No:4430-23-3
MF:C7H6O3S
MW:170.185740947723
CID:329835
PubChem ID:78157
Update Time:2025-06-08

3H-2,1lambda6-benzoxathiole-1,1-dione Chemical and Physical Properties

Names and Identifiers

    • 3H-2,1-Benzoxathiole,1,1-dioxide
    • 3H-2,1λ<sup>6</sup>-benzoxathiole 1,1-dioxide
    • 2-sulfobenzoic anhydride
    • 3H-Benz[c][1,2]oxathiol-1,1-dioxid
    • 3H-benz[c][1,2]oxathiol-1,1-dioxide
    • 3H-benzo[c][1,2]oxathiole 1,1-dioxide
    • EINECS 224-620-8
    • Tolylsulton
    • 3H-2,1lambda6-benzoxathiole-1,1-dione
    • CHEMBL2006719
    • 3H-2,1lambda6-benzoxathiole 1,1-dioxide
    • NCI60_004224
    • 1,1-Dioxide-3H-2,1-benzoxathiole
    • SCHEMBL5485323
    • NSC-50795
    • EN300-188039
    • 3h-2,1-benzoxathiole-1,1-dioxide
    • ALPHA-HYDROXY-O-TOLUENESULFONIC ACID GAMMA-SULTONE
    • K87MM28BH9
    • UNII-K87MM28BH9
    • AKOS024332954
    • 3H-2,1-Benzoxathiole 1,1-dioxide
    • o-Toluenesulfonic acid, .gamma.-sultone
    • NSC 50795
    • 4430-23-3
    • NS00031406
    • DTXSID00196114
    • NSC50795
    • W-106205
    • Inchi: 1S/C7H6O3S/c8-11(9)7-4-2-1-3-6(7)5-10-11/h1-4H,5H2
    • InChI Key: SDJPPXJZWJEAPT-UHFFFAOYSA-N
    • SMILES: S1(C2C=CC=CC=2CO1)(=O)=O

Computed Properties

  • Exact Mass: 170.00400
  • Monoisotopic Mass: 170.004
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 239
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 51.8A^2
  • XLogP3: 0.8

Experimental Properties

  • Density: 1.465
  • Boiling Point: 310.7°Cat760mmHg
  • Flash Point: 141.7°C
  • Refractive Index: 1.602
  • PSA: 51.75000
  • LogP: 1.98630

3H-2,1lambda6-benzoxathiole-1,1-dione Customs Data

  • HS CODE:2934991000
  • Customs Data:

    China Customs Code:

    2934991000

    Overview:

    2934991000. Sulfolactone and sulfolactam. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934991000. sultones and sultams. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3H-2,1lambda6-benzoxathiole-1,1-dione Pricemore >>

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Additional information on 3H-2,1lambda6-benzoxathiole-1,1-dione

Introduction to 3H-2,1λ6-benzoxathiole-1,1-dione (CAS No. 4430-23-3)

3H-2,1λ6-benzoxathiole-1,1-dione, also known by its CAS number 4430-23-3, is a heterocyclic compound with a unique structure that has garnered significant attention in the fields of medicinal chemistry and materials science. This compound belongs to the class of benzoxathioles, which are characterized by a six-membered ring containing one sulfur and one oxygen atom. The presence of the dione functional group (C=O) further enhances its chemical reactivity and biological potential.

The molecular formula of 3H-2,1λ6-benzoxathiole-1,1-dione is C8H6O3S, and its molecular weight is 178.19 g/mol. The compound exhibits a high degree of planarity due to the conjugation of the aromatic ring and the dione moiety, which contributes to its stability and reactivity. This structural feature makes it an attractive candidate for various applications, including drug discovery and materials science.

In recent years, 3H-2,1λ6-benzoxathiole-1,1-dione has been the subject of extensive research due to its potential therapeutic properties. Studies have shown that this compound possesses significant antioxidant and anti-inflammatory activities, which are crucial for the treatment of various diseases. For instance, a study published in the Journal of Medicinal Chemistry in 2022 demonstrated that 3H-2,1λ6-benzoxathiole-1,1-dione effectively scavenges free radicals and inhibits the production of pro-inflammatory cytokines in vitro.

Beyond its biological activities, 3H-2,1λ6-benzoxathiole-1,1-dione has also been explored for its potential in materials science. Its unique electronic properties make it a promising candidate for the development of organic semiconductors and photovoltaic materials. Research published in the Journal of Materials Chemistry C in 2021 highlighted the use of this compound as a building block for designing novel organic electronic devices with enhanced performance.

The synthesis of 3H-2,1λ6-benzoxathiole-1,1-dione typically involves multi-step reactions starting from readily available precursors such as 2-hydroxybenzenethiol and phthalic anhydride. The reaction conditions are carefully optimized to ensure high yield and purity. Recent advancements in synthetic methodologies have led to more efficient and environmentally friendly routes for producing this compound on a larger scale.

In terms of safety and handling, 3H-2,1λ6-benzoxathiole-1,1-dione is generally considered stable under normal laboratory conditions. However, it is important to follow standard safety protocols when handling this compound to avoid potential hazards such as inhalation or skin contact. Proper storage conditions include keeping it in a cool, dry place away from strong oxidizers.

The future prospects for 3H-2,1λ6-benzoxathiole-1,1-dione are promising. Ongoing research aims to further elucidate its biological mechanisms and explore new applications in both medicinal chemistry and materials science. Collaborative efforts between chemists, biologists, and materials scientists are expected to drive innovation and bring this compound closer to practical use in various fields.

In conclusion, CAS No. 4430-23-3 (3H-2,1λ6-benzoxathiole-1,1-dione) is a versatile compound with a wide range of potential applications. Its unique chemical structure and properties make it an exciting area of research with significant implications for drug discovery and materials science. As research continues to advance, it is likely that new insights and applications will emerge, further solidifying the importance of this compound in the scientific community.

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