5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C12H4Cl2F6N4OS

CAS120068-37-3
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
120068-37-3
EC Number
424-610-5
UN Number
2588
Index Number
608-055-00-8
PubChem CID
3352

Physical-chemical properties

Molecular Formula
C12H4Cl2F6N4OS
Molar Mass
437.10 g/mol
IUPAC Name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

Chemical Identifiers

InChI
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
InChI Key
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

Overview

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CAS 120068-37-3) is a highly fluorinated pyrazole derivative with potent biological activity and specialized industrial applications. This complex organofluorine compound, with molecular formula C12H4Cl2F6N4OS and molecular weight 437.1 g/mol, represents an advanced synthetic intermediate in pharmaceutical and agrochemical manufacturing. The molecule features a pyrazole core substituted with multiple electronegative groups, including two trifluoromethyl moieties, dichlorophenyl substituent, amino group, and nitrile functionality. This unique structural arrangement confers exceptional chemical stability and biological potency, making it valuable for specialized applications requiring high-performance active ingredients. The substance presents significant safety considerations, classified under multiple acute toxicity categories (Acute Tox. 3) with specific target organ toxicity following repeated exposure (STOT RE 1). Its environmental profile requires careful handling due to aquatic toxicity classifications (Aquatic Acute 1, Aquatic Chronic 1). The compound bears GHS pictograms for toxic substances (GHS06), health hazards (GHS08), and environmental dangers (GHS09), with ADR classification 6.1 for toxic materials. Unlike simpler aromatic compounds such as N-methylaniline, this highly substituted pyrazole derivative demands specialized storage and handling protocols. Primary industrial applications include pharmaceutical intermediate synthesis, particularly in the development of anti-inflammatory and antimicrobial compounds, agrochemical formulations for crop protection products, and specialty chemical manufacturing for high-value applications. The compound's unique reactivity profile makes it suitable for advanced synthetic transformations in medicinal chemistry programs. OYSI provides this specialized chemical intermediate to qualified industrial customers with appropriate handling capabilities and regulatory compliance requirements.

Safety & Classification

Danger
Classification:

Acute Tox. 3 *; Acute Tox. 3 *; Acute Tox. 3 *; STOT RE 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H331

Toxic if inhaled.

H311

Toxic in contact with skin.

H301

Toxic if swallowed.

H372

Causes damage to organs through prolonged or repeated exposure.

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:

Skin Contact

Toxic

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:

Ingestion

Toxic

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

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 NameFipronil (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is a complex organofluorine compound with the molecular formula C12H4Cl2F6N4OS and CAS number 120068-37-3. This synthetic chemical features a pyrazole ring structure substituted with amino, cyano, dichlorotrifluoromethylphenyl, and trifluoromethylsulfinyl groups. With a molecular weight of 437.1 g/mol, it belongs to the class of highly fluorinated heterocyclic compounds and is classified as highly toxic to humans and aquatic organisms.

What are the physicochemical properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

This compound is characterized by its complex molecular structure containing multiple fluorine atoms, chlorine substituents, and a pyrazole core. The presence of trifluoromethyl groups and chlorine atoms suggests it is likely a crystalline solid at room temperature with limited water solubility due to its highly lipophilic nature. The compound's multiple electronegative substituents contribute to its chemical stability and potential bioactivity. Specific physical properties such as melting point, boiling point, and exact solubility data would require experimental determination or specialized databases.

What is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile used for?

This compound is primarily used as an active ingredient in pesticide formulations, particularly as an insecticide. Its complex fluorinated structure and pyrazole backbone make it effective against various insect pests in agricultural applications. The compound may also serve as an intermediate in the synthesis of other agrochemical products or as a research chemical for studying insect physiology and resistance mechanisms. Due to its high toxicity classification, its use is restricted to professional applications with appropriate safety measures and regulatory compliance.

How to safely handle 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

Safe handling requires comprehensive personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection due to its Acute Tox. 3 classification. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin contact, ingestion, and eye exposure. Use appropriate engineering controls and ensure emergency wash stations are readily available. Personnel should be trained in chemical safety procedures and emergency response protocols before handling this hazardous material.

How to store 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile correctly?

Proper storage requires a cool, dry, well-ventilated area away from heat sources, direct sunlight, and incompatible materials. The compound should be kept in tightly sealed, appropriately labeled containers to prevent contamination and accidental exposure. Storage areas must be secured and accessible only to authorized personnel due to its toxic nature. Temperature and humidity should be controlled to maintain product stability, and regular inventory checks should be conducted to monitor container integrity and product condition.

What to do in case of contact with 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

Immediate decontamination is critical due to the compound's high toxicity. For skin contact, remove contaminated clothing and wash thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for 15-20 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Contact emergency services and poison control centers promptly, providing the safety data sheet to medical personnel for proper treatment guidance.

How to properly dispose of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

Disposal must comply with local, national, and international hazardous waste regulations due to its toxic and environmentally harmful properties. The compound requires treatment as hazardous waste and should be disposed of through licensed hazardous waste management facilities. Incineration at high temperatures in approved facilities is typically the preferred method. Empty containers must also be treated as hazardous waste. Never dispose of this material in regular waste streams, sewers, or waterways due to its aquatic toxicity classification.

How to transport 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

Transportation is regulated under ADR Class 6.1 (Toxic substances), Packing Group III, requiring compliance with international dangerous goods regulations. Packages must bear appropriate hazard labels including GHS06, GHS08, and GHS09 pictograms with 'Danger' signal word. Proper shipping documentation, emergency response information, and trained personnel are mandatory. Vehicles must carry appropriate safety equipment, and drivers require dangerous goods training certification. Shipments must follow designated routes and comply with quantity limitations and segregation requirements.

Is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile subject to special regulations?

Yes, this compound is subject to multiple regulatory frameworks including REACH registration requirements in Europe and CLP classification regulations. Although not currently listed as a SVHC, its toxic and environmentally hazardous properties require compliance with occupational safety regulations, environmental protection laws, and pesticide registration requirements. Transportation is regulated under dangerous goods legislation, and its use may be restricted to licensed professionals. Companies must maintain safety data sheets, conduct risk assessments, and implement appropriate control measures.

Where to buy 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile in Europe?

OYSI serves as a reliable European distributor for this specialized chemical compound, providing professional-grade materials with comprehensive documentation and regulatory compliance support. As a specialized chemical distributor, OYSI ensures proper handling, packaging, and shipping procedures for hazardous materials while maintaining high quality standards. Customers benefit from technical support, safety documentation, and regulatory guidance. Contact OYSI directly for availability, specifications, and purchasing procedures, as this compound requires professional handling and may have restricted access due to its toxic classification.

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Data Sources

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