3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

C11H9NO2S2

CAS163269-30-5
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
163269-30-5
EC Number
431-030-6
UN Number
2588
Index Number
613-232-00-8
PubChem CID
12040175

Physical-chemical properties

Molecular Formula
C11H9NO2S2
Molar Mass
251.30 g/mol
IUPAC Name
3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

Chemical Identifiers

InChI
InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2
InChI Key
NRAYWXLNSHEHQO-UHFFFAOYSA-N

Overview

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide (CAS 163269-30-5) is a heterocyclic organosulfur compound with notable biological activity and specific industrial applications. This specialized chemical compound features a complex molecular structure combining benzothiophene and oxathiazine ring systems, resulting in unique chemical properties that make it valuable for specific technical applications. With the molecular formula C11H9NO2S2 and a molecular weight of 251.3 g/mol, this substance belongs to the family of heterocyclic compounds containing both sulfur and nitrogen atoms within its ring structure. The compound is classified under multiple hazard categories, requiring careful handling protocols. It carries an Acute Toxicity Category 3 classification, indicating significant toxicity risks, along with Eye Damage Category 1 and Specific Target Organ Toxicity (Repeated Exposure) Category 2 classifications. Environmental concerns are also present, as it falls under Aquatic Acute and Chronic Toxicity Category 1, necessitating strict containment measures to prevent environmental release. The ADR Class 6.1 classification confirms its status as a toxic substance requiring specialized transport conditions. In industrial applications, compounds of this structural type are commonly utilized in pharmaceutical intermediate synthesis, agrochemical formulation, and specialized research applications. The benzothiophene moiety provides enhanced stability and biological activity, while the oxathiazine ring system contributes to specific reactivity patterns. This makes it particularly valuable in synthetic chemistry where precise molecular modifications are required, similar to how other specialized compounds like 2,2-dibromo-2-cyanoacetamide serve specific synthetic purposes. As a European distributor of technical chemicals, OYSI maintains this specialized compound in our portfolio to support pharmaceutical and chemical research industries across Europe.

Safety & Classification

Danger
Classification:

Acute Tox. 3 *; STOT RE 2 *; Eye Dam. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H331

Toxic if inhaled.

H373

May cause damage to organs through prolonged or repeated exposure.

H318

Causes serious eye damage.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Toxic

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Eye Contact

Harmful

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number2588
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameBethoxazin (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is a heterocyclic organic compound with the molecular formula C11H9NO2S2 and CAS number 163269-30-5. This specialized chemical compound contains both benzothiophene and oxathiazine structural elements, making it valuable for specific industrial applications. With a molecular weight of 251.3 g/mol, it belongs to a class of sulfur and nitrogen-containing heterocycles used in various chemical synthesis processes.

What are the physicochemical properties of 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide has a molecular weight of 251.3 g/mol and molecular formula C11H9NO2S2. As a heterocyclic compound containing sulfur and nitrogen atoms, it typically exists as a solid at room temperature. The compound's specific physical properties such as melting point, boiling point, and solubility characteristics depend on the purity grade and should be confirmed through technical specifications from the supplier.

What is 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide used for?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is primarily used as a specialized intermediate in pharmaceutical and agrochemical synthesis. This heterocyclic compound serves as a building block for developing more complex molecular structures in research and development applications. Its unique benzothiophene-oxathiazine framework makes it valuable for creating novel compounds with potential biological activity, particularly in medicinal chemistry and crop protection research.

How to handle 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide safely?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide requires careful handling due to its Acute Tox. 3, Eye Dam. 1, and STOT RE 2 classifications. Essential safety equipment includes chemical-resistant gloves, safety goggles or face shield, and protective clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation. Avoid skin and eye contact completely. Emergency eyewash stations and safety showers should be readily accessible when handling this substance.

How to store 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide correctly?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly sealed and protected from moisture and heat sources. Due to its aquatic toxicity classification, ensure secondary containment to prevent environmental release. Store away from acids, bases, and oxidizing agents. Maintain proper labeling with GHS pictograms and ensure storage areas are accessible only to trained personnel with appropriate safety equipment.

What to do in case of contact with 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?

Immediate action is critical due to the substance's Eye Dam. 1 and Acute Tox. 3 classifications. For eye contact, flush immediately with copious amounts of water for at least 15 minutes and seek immediate medical attention. In case of skin contact, wash thoroughly with soap and water. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact emergency services when necessary.

How to dispose of 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide appropriately?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide must be disposed of as hazardous waste due to its toxicity and environmental classifications. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Never discharge into sewers, waterways, or soil due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Follow local and national regulations for hazardous waste management. Maintain proper documentation and waste tracking throughout the disposal process.

How to transport 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is classified as ADR Class 6.1 (Toxic substances), Packing Group III. Transport requires appropriate UN-specification packaging and proper documentation including transport documents and emergency response information. Vehicles must display appropriate hazard placards and warning labels. Drivers need ADR training certification for dangerous goods transport. Ensure packages are properly labeled with GHS pictograms and shipping names according to international dangerous goods regulations.

Is 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide subject to specific regulations?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is subject to REACH registration requirements in Europe and must comply with CLP regulation for classification and labeling. The substance is not currently listed as SVHC (Substance of Very High Concern). Users must follow occupational exposure limits and environmental protection measures due to its toxicity classifications. Companies handling this substance must maintain safety data sheets and implement appropriate risk management measures according to chemical safety regulations.

Where to buy 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide in Europe?

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides this compound with proper documentation, safety data sheets, and regulatory compliance support. As a professional chemical supplier, OYSI ensures quality standards and proper handling procedures for hazardous substances. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements.

Services for 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

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3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.