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 compound containing benzothiophene and oxathiazine moieties with significant biological activity potential. 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 various industrial applications. With the molecular formula C11H9NO2S2 and a molecular weight of 251.3 g/mol, this substance belongs to the class of sulfur-nitrogen heterocycles that exhibit distinctive reactivity patterns. The compound presents significant safety considerations due to its hazard classification profile. It is classified as Acute Tox. 3, indicating acute toxicity risks, and STOT RE 2, suggesting potential for specific target organ toxicity following repeated exposure. Additionally, it carries Eye Dam. 1 classification for serious eye damage and demonstrates environmental concerns with both Aquatic Acute 1 and Aquatic Chronic 1 classifications. The presence of multiple GHS pictogrammes (GHS06, GHS08, GHS05, GHS09) and the signal word "Danger" emphasize the need for proper handling protocols and safety equipment when working with this material. In industrial applications, this compound finds use primarily in pharmaceutical research and development, particularly in the synthesis of bioactive molecules. It also serves as an intermediate in specialty chemical manufacturing and advanced materials research. Unlike simpler compounds such as 2-chloroacetaldehyde, this heterocyclic system offers more sophisticated synthetic possibilities due to its dual ring structure. The compound requires ADR Class 6.1 transport classification, reflecting its toxic nature and necessitating specialized logistics considerations. OYSI maintains reliable supply chains for this technical chemical, ensuring consistent availability for qualified industrial customers requiring this specialized heterocyclic compound for their research and manufacturing operations.

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 synthetic organic compound with the molecular formula C11H9NO2S2 and CAS number 163269-30-5. This heterocyclic compound contains both sulfur and nitrogen atoms in its ring structure, featuring a benzothiophene moiety attached to an oxathiazine ring system. With a molecular weight of 251.3 g/mol, it is classified as a hazardous substance requiring careful handling due to its acute toxicity and environmental impact properties.

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 presence of the benzothiophene ring system and oxathiazine structure influences its chemical reactivity and stability. Specific physical properties such as melting point, solubility, and appearance may vary depending on purity and crystalline form.

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 in specialized chemical research and pharmaceutical development applications. The compound's unique heterocyclic structure makes it valuable as an intermediate in organic synthesis and medicinal chemistry research. Its benzothiophene-oxathiazine framework may serve as a building block for developing bioactive molecules or advanced materials. Given its hazardous classification, it is typically handled only in controlled laboratory or industrial settings by trained professionals.

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 strict safety precautions due to its Acute Tox. 3 and Eye Dam. 1 classifications. Essential PPE includes chemical-resistant gloves, safety goggles or face shield, and protective clothing. Work must be conducted in a well-ventilated area or fume hood to prevent inhalation exposure. Avoid skin and eye contact, and prevent release to the environment due to its aquatic toxicity. Only trained personnel should handle this substance following established safety protocols.

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 must be stored in a secure, well-ventilated area away from incompatible materials. Keep containers tightly closed and protect from moisture, heat, and direct sunlight. Due to its acute toxicity classification, store in a designated hazardous chemical storage area with restricted access. Maintain proper labeling with GHS pictogrammes (GHS06, GHS08, GHS05, GHS09) and ensure compatibility with storage materials. Regular inspection of containers for damage or leakage is essential for safe storage.

What to do in case of contact with 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 exposure requires immediate action due to its Eye Dam. 1 and Acute Tox. 3 classifications. For eye contact, rinse immediately with plenty of water for at least 15 minutes and seek medical attention. If skin contact occurs, wash thoroughly with soap and water. In case of inhalation, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical care. Always consult a physician and provide the safety data sheet.

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

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide must be disposed of as hazardous waste according to local and national regulations. Due to its acute toxicity and aquatic toxicity classifications, it cannot be discharged to sewers or the environment. Contact licensed hazardous waste disposal companies for proper treatment and destruction. Contaminated containers and materials should also be treated as hazardous waste. Always follow European waste codes and consult local environmental authorities for specific disposal requirements in your region.

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 under ADR Class 6.1 (Toxic substances), Packing Group III. Transportation requires proper dangerous goods packaging, labeling, and documentation according to ADR regulations. Packages must display appropriate hazard labels and UN marking. Drivers must hold valid dangerous goods training certificates, and vehicles require proper placarding. Emergency response information and safety data sheets must accompany shipments. Only authorized carriers experienced in hazardous materials transport should handle these shipments.

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 European REACH and CLP regulations due to its hazardous classification. The compound is not currently identified as a Substance of Very High Concern (SVHC). Its Acute Tox. 3, Eye Dam. 1, and aquatic toxicity classifications require compliance with GHS labeling using pictogrammes GHS06, GHS08, GHS05, and GHS09. Transportation falls under ADR Class 6.1 regulations. Users must ensure proper risk assessments, safety data sheets, and worker protection measures are implemented.

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 leading European distributor of specialty chemicals. OYSI provides this compound to qualified research institutions and industrial customers with proper handling capabilities. Due to its hazardous classification (Acute Tox. 3, Eye Dam. 1), purchases may require documentation of proper safety protocols and trained personnel. Contact OYSI directly to discuss availability, specifications, and regulatory compliance requirements for your specific application and location within Europe.

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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.