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 significant environmental impact potential. This complex organofluorine compound, with molecular formula C12H4Cl2F6N4OS and molecular weight 437.1 g/mol, represents a sophisticated example of modern synthetic chemistry combining multiple functional groups including amino, nitrile, and trifluoromethylsulfinyl moieties. The molecule's structure features a pyrazole core substituted with a heavily halogenated phenyl ring system, making it distinctly different from simpler aromatic compounds like N-methylaniline in terms of both chemical complexity and biological properties. The substance presents significant safety considerations, classified under multiple acute toxicity categories (Acute Tox. 3) for oral, dermal, and inhalation exposure routes, requiring the "Danger" signal word and GHS pictograms for toxic (GHS06), health hazard (GHS08), and environmental hazard (GHS09) warnings. Its classification as STOT RE 1 indicates specific target organ toxicity with repeated exposure, while its Aquatic Acute 1 and Aquatic Chronic 1 classifications highlight severe environmental concerns. Transport regulations classify it under ADR Class 6.1 as a toxic substance. Industrial applications typically include use as an active pharmaceutical ingredient intermediate, agrochemical synthesis precursor, and specialized research compound in pharmaceutical development. The compound's unique fluorinated structure makes it valuable in medicinal chemistry for developing bioactive molecules with enhanced metabolic stability. OYSI maintains regulatory compliance and technical expertise for the safe handling and distribution of this specialized chemical throughout European markets.

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 highly specialized synthetic organic compound with the molecular formula C12H4Cl2F6N4OS and molecular weight of 437.1 g/mol. This complex pyrazole derivative contains multiple functional groups including amino, cyano, and trifluoromethyl groups, along with chlorine substituents. It is classified as a hazardous substance with acute toxicity properties and environmental risks, requiring careful handling and specialized knowledge for industrial applications.

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

The compound exhibits properties typical of highly fluorinated organic molecules, with a molecular weight of 437.1 g/mol and formula C12H4Cl2F6N4OS. The presence of multiple trifluoromethyl groups and chlorine atoms suggests low volatility and potential chemical stability. The pyrazole ring system combined with amino and cyano functionalities indicates specific solubility characteristics and potential for intermolecular interactions. Due to its complex structure, detailed physicochemical data should be obtained from technical specifications or analytical testing.

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

This compound is typically used as an intermediate in pharmaceutical or agrochemical synthesis, given its complex pyrazole structure with multiple functional groups. The combination of amino, cyano, and trifluoromethyl substituents makes it valuable for advanced chemical research and specialized industrial applications. Its specific molecular architecture suggests potential use in the development of bioactive compounds or as a building block for more complex chemical entities in research and development laboratories.

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

Safe handling requires appropriate 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 and eye contact, and ensure emergency shower and eyewash stations are accessible. Personnel should be trained in chemical safety procedures and emergency response protocols before handling this hazardous substance.

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

Storage should be in tightly sealed containers in a cool, dry, well-ventilated area away from incompatible materials. Given its acute toxicity and environmental hazard classifications, the substance must be stored in designated hazardous chemical storage areas with appropriate secondary containment. Containers should be clearly labeled with hazard information and kept away from heat sources, oxidizing agents, and areas where accidental release could impact the environment or personnel safety.

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 essential due to the acute toxicity classification. For skin contact, remove contaminated clothing and wash thoroughly with soap and water for at least 15 minutes. In case of eye contact, rinse immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult safety data sheets for specific emergency procedures.

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

Disposal must comply with local, national, and international hazardous waste regulations due to its acute toxicity and environmental hazard classifications. The substance requires treatment as hazardous waste and should be collected by licensed waste management companies authorized for toxic and environmentally hazardous materials. Incineration at high temperatures in authorized facilities is typically required. Empty containers must also be treated as hazardous waste due to potential residual contamination.

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

Transportation falls under ADR Class 6.1 (Toxic substances), Packing Group III, requiring appropriate hazardous goods documentation and packaging. Shipments must comply with dangerous goods regulations including proper labeling with GHS06, GHS08, and GHS09 pictograms. Packages must be secured to prevent damage during transport, and emergency response information must accompany shipments. Only authorized carriers trained in hazardous materials transport should handle these shipments.

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

The compound is subject to multiple regulatory frameworks including REACH registration requirements in Europe and CLP classification showing Acute Tox. 3, STOT RE 1, and aquatic toxicity classifications. It requires safety data sheets and appropriate hazard communication under GHS. While not currently listed as SVHC, its toxicological properties mean it falls under strict handling, storage, and disposal regulations. Users must ensure compliance with occupational health and environmental protection legislation.

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

OYSI serves as a specialized European distributor for this complex chemical compound, providing reliable supply chains for industrial and research applications. As an established chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for hazardous specialty chemicals. Contact OYSI directly for availability, technical specifications, and pricing information, as this specialized compound requires expert handling and may have specific ordering requirements due to its hazardous nature.

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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.

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Data Sources

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