3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

C13H13BrFN5O4S2

CAS348635-87-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
348635-87-0
EC Number
672-776-4
UN Number
3077
Index Number
616-224-00-2
PubChem CID
10238657

Physical-chemical properties

Molecular Formula
C13H13BrFN5O4S2
Molar Mass
466.30 g/mol
IUPAC Name
3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

Chemical Identifiers

InChI
InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
InChI Key
BREATYVWRHIPIY-UHFFFAOYSA-N

Overview

3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (CAS 348635-87-0) is a halogenated indole sulfonamide compound with triazole functionality and selective biological activity. This complex heterocyclic compound represents an advanced synthetic intermediate in pharmaceutical and agrochemical research. With its molecular formula C13H13BrFN5O4S2 and molecular weight of 466.3 g/mol, the substance features multiple functional groups including a brominated and fluorinated indole ring system, a triazole moiety, and dual sulfonamide linkages. The presence of both bromine and fluorine substituents, along with the triazole core, suggests potential applications in medicinal chemistry where such structural motifs are valued for their biological activity and metabolic stability. The compound's hazard profile requires careful handling protocols, as it carries a Carc. 2 classification indicating suspected carcinogenic properties. Additional safety considerations include eye irritation potential (Eye Irrit. 2) and significant aquatic toxicity (Aquatic Acute 1; Aquatic Chronic 1), necessitating appropriate environmental protection measures during storage and use. The GHS08, GHS07, and GHS09 pictograms emphasize the need for comprehensive risk management procedures. Industrial applications typically involve its use as a synthetic building block in pharmaceutical intermediate synthesis, where compounds like 6-amino-N-methylnaphthalene-2-sulfonamide serve similar roles in drug development. The compound may also find utility in agrochemical research and specialty chemical manufacturing, particularly in applications requiring selective biological activity profiles. Its structural complexity makes it valuable for developing novel therapeutic agents and crop protection products. OYSI maintains strategic inventory of this specialized compound to support European research and industrial customers requiring high-quality chemical intermediates.

Safety & Classification

Warning
Classification:

Carc. 2; Eye Irrit. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H351

Suspected of causing cancer.

H319

Causes serious eye irritation.

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

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 NameAmisulbrom (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is a complex organic chemical compound with CAS number 348635-87-0 and molecular formula C13H13BrFN5O4S2. This compound features a molecular weight of 466.3 g/mol and contains both indole and triazole functional groups with bromine and fluorine substituents. It belongs to the sulfonamide family of chemicals and is classified as a hazardous substance requiring special handling precautions.

What are the physicochemical properties of 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

This compound is a solid organic substance with a molecular weight of 466.3 g/mol and molecular formula C13H13BrFN5O4S2. The presence of halogen atoms (bromine and fluorine) and polar functional groups (sulfonamide groups) influences its physicochemical behavior. The compound contains both hydrophobic aromatic rings and polar substituents, affecting its solubility characteristics. Specific physical properties such as melting point, density, and exact solubility parameters should be confirmed through technical documentation.

What is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide used for?

This compound is primarily used as a chemical intermediate and research reagent in pharmaceutical and agrochemical synthesis. The indole and triazole structural motifs are common in bioactive molecules, making this compound valuable for medicinal chemistry applications. Its specific halogen substituents (bromine and fluorine) provide sites for further chemical modifications in drug discovery processes. The compound may also serve specialized applications in materials science research requiring specific molecular architectures.

How to handle 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide safely?

Safe handling requires appropriate personal protective equipment including safety goggles, chemical-resistant gloves, and protective clothing due to its Eye Irritant 2 classification. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Given its suspected carcinogenic properties (Carc. 2), minimize skin contact and avoid generating aerosols. Use proper handling techniques, avoid eating, drinking, or smoking in work areas, and wash hands thoroughly after handling.

How to store 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide correctly?

The compound should be stored in a cool, dry, well-ventilated area away from incompatible materials and ignition sources. Keep containers tightly sealed to prevent moisture absorption and contamination. Due to its environmental hazard classification (Aquatic Acute 1; Aquatic Chronic 1), storage areas must have appropriate containment measures to prevent environmental release. Store away from oxidizing agents and strong bases. Maintain proper inventory records and ensure storage areas are accessible only to trained personnel.

What to do in case of contact with 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

Immediate first aid measures include removing contaminated clothing and rinsing affected skin with plenty of water for at least 15 minutes. For eye contact, flush immediately with clean water for at least 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and rinse mouth with water. Seek medical attention immediately for all exposure routes, especially given the compound's carcinogenic classification. Provide safety data sheet to medical personnel.

How to dispose of 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide appropriately?

Disposal must be conducted through licensed hazardous waste disposal facilities due to its environmental hazard classification (Aquatic Acute 1; Aquatic Chronic 1) and suspected carcinogenic properties. The compound cannot be disposed of in regular waste streams or sewage systems. Contact authorized waste management companies specializing in hazardous chemical disposal. Maintain proper documentation of disposal activities for regulatory compliance. Consider waste minimization strategies and recovery options where technically and economically feasible.

How to transport 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

Transportation is regulated under ADR Class 9 (Miscellaneous dangerous substances), Packing Group III, indicating moderate hazard level. Packages must comply with appropriate packing instructions and bear proper hazard labels and markings. Use UN-approved packaging suitable for Class 9 materials. Transport documents must include proper shipping names, hazard classes, and emergency response information. Ensure carriers are qualified for hazardous materials transport and follow applicable national and international dangerous goods regulations.

Is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide subject to specific regulations?

The compound is subject to REACH regulation requirements for registration, evaluation, and authorization within the European Union. It must comply with CLP regulation for classification, labeling, and packaging as indicated by GHS pictograms GHS07, GHS08, and GHS09. While not currently identified as a Substance of Very High Concern (SVHC), its Carc. 2 classification requires careful regulatory monitoring. Users must maintain safety data sheets and ensure proper risk assessments are conducted before use.

Where to buy 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide in Europe?

OYSI serves as a specialized European distributor for this compound, providing reliable access to research institutions and industrial customers across Europe. As an established chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for hazardous substances like this compound. Contact OYSI directly for availability, technical specifications, and delivery options. Their expertise in hazardous chemical distribution ensures customers receive proper safety documentation and support for regulatory requirements.

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3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide 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.