5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
C12H4Cl2F6N4OS
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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
Acute Tox. 3 *; Acute Tox. 3 *; Acute Tox. 3 *; STOT RE 1; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
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
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
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
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 Number | 2588 |
| ADR Class | 6.1 |
| Packing Group | III |
| Tunnel Code | E |
| Proper Shipping Name | Fipronil (ISO) |
| Marine Pollutant | No |
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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5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.