5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
C11H5Cl2F3N4
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Identification
- CAS Number
- 120068-79-3
- EC Number
- 421-240-6
- UN Number
- 3077
- Index Number
- 608-059-00-X
- PubChem CID
- 3303913
Physical-chemical properties
- Molecular Formula
- C11H5Cl2F3N4
- Molar Mass
- 321.08 g/mol
- IUPAC Name
- 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
Chemical Identifiers
- InChI
- InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
- InChI Key
- QPZYPAMYHBOUTC-UHFFFAOYSA-N
Overview
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CAS 120068-79-3) is a halogenated pyrazole derivative with amino and cyano functional groups. This specialized organic compound represents a complex heterocyclic structure featuring multiple halogen substituents and nitrogen-containing functional groups. With its molecular formula C11H5Cl2F3N4 and molecular weight of 321.08 g/mol, this pyrazole derivative exhibits unique chemical properties derived from its trifluoromethyl group, dichlorophenyl moiety, and cyano functionality. The compound's structure makes it particularly valuable in synthetic organic chemistry applications where precise molecular architecture is required. The substance is classified under EC number 421-240-6 and presents specific safety considerations, particularly regarding environmental impact. It carries an Aquatic Chronic 2 classification with GHS09 pictogram, indicating potential long-term hazards to aquatic life. Transportation falls under ADR Class 9, designating it as a miscellaneous dangerous substance requiring appropriate handling protocols. In industrial applications, this compound serves primarily as an advanced intermediate in pharmaceutical synthesis and agrochemical manufacturing. Its unique substitution pattern makes it valuable for developing bioactive molecules, particularly in pesticide formulation and medicinal chemistry research. The compound shares structural similarities with other halogenated aromatic compounds like 4-[9-(4-amino-3-chlorophenyl)fluoren-9-yl]-2-chloroaniline, which also features amino and chloro substituents on aromatic systems. Common industrial uses include specialty chemical synthesis, research and development applications, and as a building block for more complex molecular structures. The trifluoromethyl group enhances metabolic stability and bioavailability in pharmaceutical applications. OYSI maintains reliable supply chains for this specialized pyrazole derivative, ensuring consistent availability for European industrial customers requiring high-quality chemical intermediates.
Safety & Classification
Aquatic Chronic 2
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
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
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 5-Amino-1-(2,6-dichlor-4-(trifluormethyl)phenyl)-1H-pyrazol-3-carbonitril |
| Marine Pollutant | No |
Frequently Asked Questions
What is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is an organic chemical compound with the molecular formula C11H5Cl2F3N4 and CAS number 120068-79-3. This pyrazole derivative features a complex aromatic structure containing amino and nitrile functional groups, along with dichloro and trifluoromethyl substituents. With a molecular weight of 321.08 g/mol, it belongs to the heterocyclic compounds family and is classified as having chronic aquatic toxicity.
What are the physicochemical properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is a solid compound at room temperature with a molecular weight of 321.08 g/mol. The presence of multiple halogen atoms (chlorine and fluorine) and the aromatic pyrazole ring structure contribute to its chemical stability. The trifluoromethyl group typically imparts lipophilic properties, while the amino and nitrile groups can influence solubility characteristics. Specific physical properties such as melting point, color, and solubility data should be obtained from the manufacturer's technical documentation.
What is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile used for?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. The compound's unique structure, featuring pyrazole ring with amino and nitrile functionalities, makes it valuable for developing active pharmaceutical ingredients and crop protection chemicals. Its halogenated aromatic system provides specific reactivity patterns useful in medicinal chemistry applications. The substance is typically employed in research and development laboratories as well as specialized manufacturing processes requiring precise chemical intermediates.
How to handle 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile safely?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile should be handled with appropriate personal protective equipment including chemical-resistant gloves, safety glasses, and lab coats. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Given its aquatic toxicity classification, prevent environmental release and avoid contact with water systems. Use proper handling techniques to minimize dust generation and skin contact. Always wash hands thoroughly after handling and follow good laboratory practices including proper labeling and documentation of use.
How to store 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile correctly?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile should be stored in a cool, dry place away from direct sunlight and heat sources. Keep containers tightly sealed to prevent moisture absorption and contamination. Store in original labeled containers in a designated chemical storage area with appropriate ventilation. Due to its aquatic toxicity, ensure storage areas have spill containment measures and are separated from drainage systems. Maintain storage temperatures as specified by the manufacturer and regularly inspect containers for damage or deterioration.
What to do in case of contact with 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
In case of skin contact with 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move the person to fresh air and seek medical attention if breathing difficulties occur. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for specific first aid measures and contact emergency services if severe symptoms develop.
How to dispose of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile appropriately?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile must be disposed of through licensed hazardous waste disposal facilities due to its chemical composition and aquatic toxicity classification. Never dispose of this substance down drains, toilets, or into the environment. Collect waste materials in appropriate, labeled containers and arrange pickup by certified waste management companies. Follow local and national regulations for hazardous waste disposal, including proper documentation and manifesting. Small quantities may require incineration at high temperatures in specialized facilities equipped with appropriate emission controls.
How to transport 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation according to dangerous goods regulations. Shipments must use appropriate packaging materials and display proper hazard labels and UN markings. Transport vehicles need appropriate placarding and drivers require dangerous goods training certification. Ensure compliance with international transportation regulations (ADR/RID for Europe, IMDG for sea transport) and maintain proper shipping documentation throughout the transport chain.
Is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile subject to specific regulations?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is subject to European REACH regulation requiring registration for manufacturing or importing quantities above one tonne per year. The substance falls under CLP regulation for classification and labeling, requiring appropriate hazard classification as Aquatic Chronic 2 with GHS09 pictogram. It is not currently identified as a Substance of Very High Concern (SVHC). Companies must ensure compliance with safety data sheet requirements, chemical inventory reporting, and occupational exposure limits where applicable. Additional national regulations may apply depending on intended use and quantities handled.
Where to buy 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile in Europe?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides reliable supply chains for research institutions, pharmaceutical companies, and chemical manufacturers across Europe. The company ensures proper handling, storage, and transportation of specialty chemicals while maintaining compliance with European regulations including REACH and CLP. Contact OYSI directly for availability, technical specifications, safety documentation, and pricing information for your specific application requirements.
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5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]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.