S-methyl 1,2,3-benzothiadiazole-7-carbothioate

C8H6N2OS2

CAS135158-54-2
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
135158-54-2
EC Number
420-050-0
UN Number
3077
Index Number
016-083-00-1
PubChem CID
86412

Physical-chemical properties

Molecular Formula
C8H6N2OS2
Molar Mass
210.30 g/mol
IUPAC Name
S-methyl 1,2,3-benzothiadiazole-7-carbothioate

Chemical Identifiers

InChI
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
InChI Key
UELITFHSCLAHKR-UHFFFAOYSA-N

Overview

S-methyl 1,2,3-benzothiadiazole-7-carbothioate (CAS 135158-54-2) is an organosulfur compound with heterocyclic structure featuring thiadiazole and carbothioate functional groups. This specialized chemical compound belongs to the benzothiadiazole family, characterized by its unique molecular structure containing both nitrogen and sulfur heteroatoms within a fused ring system. With a molecular formula of C8H6N2OS2 and molecular weight of 210.3 g/mol, this substance exhibits distinctive chemical properties that make it valuable for various industrial applications. The compound is classified under European regulations with EC number 420-050-0 and requires careful handling due to its safety profile. From a safety perspective, S-methyl 1,2,3-benzothiadiazole-7-carbothioate is classified with multiple hazard categories including skin and eye irritation, skin sensitization potential, and specific target organ toxicity. The substance also presents significant environmental concerns with acute and chronic aquatic toxicity classifications, necessitating proper containment and disposal procedures. Transportation falls under ADR Class 9 miscellaneous dangerous goods, reflecting its regulatory status for logistics purposes. Industrial applications typically include use as an intermediate in pharmaceutical synthesis, agricultural chemical production, and specialized polymer manufacturing. The compound's heterocyclic structure makes it particularly valuable in developing biologically active molecules and advanced materials. Similar to other organosulfur compounds like zinc bis(N,N-dibutylcarbamodithioate), it serves important roles in chemical synthesis processes requiring sulfur-containing building blocks. OYSI maintains reliable supply chains for S-methyl 1,2,3-benzothiadiazole-7-carbothioate, ensuring consistent availability for European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

STOT SE 3; Skin Irrit. 2; Eye Irrit. 2; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H335

May cause respiratory irritation.

H315

Causes skin irritation.

H319

Causes serious eye irritation.

H317

May cause an allergic skin reaction.

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

Irritant

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:

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Eye Contact

Irritant

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameBenzo[1,2,3]thiadiazol-7-thiocarbonsäure-S-methylester
Marine PollutantNo

Frequently Asked Questions

What is S-methyl 1,2,3-benzothiadiazole-7-carbothioate?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is an organic sulfur compound with the molecular formula C8H6N2OS2 and CAS number 135158-54-2. This benzothiadiazole derivative has a molecular weight of 210.3 g/mol and contains both nitrogen and sulfur heteroatoms in its aromatic ring system. It is classified as a hazardous substance requiring careful handling due to its irritant and sensitizing properties.

What are the physicochemical properties of S-methyl 1,2,3-benzothiadiazole-7-carbothioate?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is a solid compound at room temperature with a molecular weight of 210.3 g/mol. The compound contains sulfur and nitrogen functional groups within its benzothiadiazole structure, contributing to its chemical reactivity. Specific physical properties such as melting point, solubility, and appearance may vary depending on purity and crystalline form. Detailed physicochemical data should be confirmed through technical documentation.

What is S-methyl 1,2,3-benzothiadiazole-7-carbothioate used for?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research. Its benzothiadiazole structure makes it valuable for developing agrochemicals, pharmaceuticals, and specialty chemical compounds. The compound may also serve as a building block for materials science applications and in the synthesis of biologically active molecules requiring sulfur-containing heterocyclic frameworks.

How to handle S-methyl 1,2,3-benzothiadiazole-7-carbothioate safely?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate requires careful handling with appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work should be conducted in well-ventilated areas or under fume hood extraction due to its skin and eye irritant properties. Avoid direct skin contact and inhalation as the compound is a known skin sensitizer. Emergency eyewash and safety shower facilities should be readily accessible.

How to store S-methyl 1,2,3-benzothiadiazole-7-carbothioate correctly?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate should be stored in a cool, dry, well-ventilated area away from incompatible materials and ignition sources. Keep containers tightly closed and protected from light and moisture. Storage areas should be equipped with appropriate containment measures and restricted to authorized personnel only. Maintain proper inventory records and ensure containers are properly labeled with hazard information according to GHS requirements.

What to do in case of contact with S-methyl 1,2,3-benzothiadiazole-7-carbothioate?

Immediate action is required upon contact with S-methyl 1,2,3-benzothiadiazole-7-carbothioate. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. Seek medical attention if irritation persists or if large amounts were involved.

How to dispose of S-methyl 1,2,3-benzothiadiazole-7-carbothioate appropriately?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate must be disposed of through licensed hazardous waste disposal facilities in accordance with local and national environmental regulations. The compound's aquatic toxicity classification requires special handling to prevent environmental contamination. Contact certified waste management companies for proper collection, treatment, and disposal. Never discharge to sewers, water bodies, or regular waste streams. Maintain disposal documentation for regulatory compliance.

How to transport S-methyl 1,2,3-benzothiadiazole-7-carbothioate?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III for transportation purposes. Shipments must comply with dangerous goods regulations including proper packaging, labeling, and documentation. Use UN-approved packaging and ensure proper hazard placarding on transport vehicles. Drivers must possess appropriate dangerous goods training certification. Emergency response information must accompany all shipments.

Is S-methyl 1,2,3-benzothiadiazole-7-carbothioate subject to specific regulations?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is regulated under European REACH and CLP regulations requiring registration, classification, and labeling compliance. The compound is not currently identified as a Substance of Very High Concern (SVHC). Users must comply with occupational safety regulations due to its skin sensitization and irritant properties. Industrial users should verify any sector-specific restrictions and maintain safety data sheets for regulatory compliance and worker protection.

Where to buy S-methyl 1,2,3-benzothiadiazole-7-carbothioate in Europe?

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is available through OYSI, a leading European distributor of specialty chemicals and pharmaceutical intermediates. OYSI provides reliable supply with proper regulatory documentation including safety data sheets and certificates of analysis. Our technical team offers expert support for handling, storage, and application guidance. Contact OYSI directly for availability, technical specifications, and pricing information tailored to your specific requirements.

Data Sources

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