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 featuring a benzothiadiazole ring system with carbothioate functionality. This specialized chemical compound belongs to the benzothiadiazole family, characterized by its unique heterocyclic structure containing nitrogen and sulfur atoms. 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's structure incorporates both a benzothiadiazole core and a methyl carbothioate group, providing specific reactivity patterns useful in synthetic chemistry. From a safety perspective, S-methyl 1,2,3-benzothiadiazole-7-carbothioate requires careful handling due to its classification as a skin and eye irritant, skin sensitizer, and potential respiratory irritant. The compound also presents environmental concerns with acute and chronic aquatic toxicity, necessitating proper containment and disposal protocols. Its ADR Class 9 classification indicates it falls under miscellaneous dangerous substances for transport purposes, while the GHS07 and GHS09 pictograms emphasize both health and environmental hazards. Industrial applications typically include use as an intermediate in pharmaceutical synthesis, agricultural chemical production, and specialty polymer manufacturing. The compound's unique electronic properties, similar to those found in related organosulfur compounds like zinc bis(N,N-dibutylcarbamodithioate), make it particularly suitable for applications requiring specific molecular interactions or as a building block in complex synthetic pathways. 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 chemical 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 structure. It is classified as a hazardous substance requiring appropriate safety measures during handling and storage 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 organic compound at room temperature with a molecular weight of 210.3 g/mol. The compound contains sulfur and nitrogen atoms within its benzothiadiazole ring system, giving it distinctive chemical properties. Its exact physical characteristics such as melting point, color, and solubility depend on purity and crystalline form, which should be verified from the supplier's certificate of analysis.

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 bioactive compounds and specialty chemicals. The compound may serve as a building block for agrochemicals, pharmaceuticals, or materials science applications where heterocyclic compounds with specific electronic properties are required for advanced chemical transformations.

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

S-methyl 1,2,3-benzothiadiazole-7-carbothioate requires careful handling due to its skin and eye irritant properties and skin sensitization potential. Wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume extraction to avoid inhalation. Prevent skin and eye contact, and wash hands thoroughly after handling. Use proper laboratory techniques and avoid generating dust or vapors during manipulation.

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. Keep containers tightly closed and protected from moisture and direct sunlight. Store separately from strong oxidizing agents and bases due to potential chemical incompatibilities. Maintain storage temperature as recommended by the supplier and ensure proper labeling with hazard information. Implement appropriate containment measures to prevent environmental release.

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

Immediate medical attention is required for any exposure to 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, rinse immediately with plenty of clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air and monitor breathing. Never induce vomiting if swallowed and seek immediate medical advice.

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 as hazardous chemical waste through licensed waste management companies. The compound's aquatic toxicity classification requires special attention to prevent environmental contamination. Never dispose of through regular waste streams or down drains. Contact certified hazardous waste disposal services and provide safety data sheets for proper treatment. Follow all local and European waste regulations including the Waste Framework Directive requirements.

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. This classification requires appropriate packaging, labeling, and documentation according to European transport regulations. Shipments must include proper shipping names, UN numbers, and hazard labels. Transportation should be handled by carriers experienced with hazardous materials and comply with ADR requirements for packaging and vehicle specifications.

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

S-methyl 1,2,3-benzothiadiazole-7-carbothioate is regulated under European CLP Regulation with Warning signal word and specific hazard classifications including skin irritation, eye irritation, skin sensitization, and aquatic toxicity. The compound is not currently listed as SVHC under REACH regulation. Users must comply with occupational safety requirements, environmental protection measures, and proper labeling according to GHS07 and GHS09 pictogram requirements throughout the European Union.

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 trusted European distributor of specialty chemicals. OYSI provides high-quality chemical products with proper documentation including certificates of analysis, safety data sheets, and regulatory compliance information. As an established European supplier, OYSI ensures reliable supply chains and technical support for customers requiring this specialized benzothiadiazole compound for research and industrial applications across European markets.

Data Sources

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