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 substituted pyrazole compound with amino and nitrile functional groups. This specialized organic compound features a complex molecular structure combining pyrazole heterocycle chemistry with halogenated aromatic systems. With the molecular formula C11H5Cl2F3N4 and a molecular weight of 321.08 g/mol, this substance represents an advanced intermediate in fine chemical synthesis. The molecule incorporates multiple functional groups including an amino group, a nitrile group, two chlorine atoms, and a trifluoromethyl substituent, making it a versatile building block for pharmaceutical and agrochemical applications. The compound is classified under EC number 421-240-6 and carries specific safety considerations related to its environmental impact. It is designated as Aquatic Chronic 2 under the GHS classification system, requiring careful handling and disposal procedures to prevent long-term aquatic environmental effects. The substance falls under ADR transport class 9 for miscellaneous dangerous goods, necessitating appropriate packaging and documentation for shipping. From a structural perspective, this pyrazole derivative shares certain characteristics with other complex aromatic compounds used in specialty chemical applications. While structurally distinct, compounds like 4-[9-(4-amino-3-chlorophenyl)fluoren-9-yl]-2-chloroaniline demonstrate similar patterns of halogen substitution and amino functionality that are valuable in pharmaceutical intermediate chemistry. Primary industrial applications include use as a pharmaceutical intermediate, agrochemical precursor, and specialty chemical building block for advanced materials synthesis. The unique combination of functional groups makes it particularly suitable for further derivatization in medicinal chemistry programs. OYSI provides reliable access to this specialized compound for European industrial customers requiring consistent quality and regulatory compliance.
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 contains amino, dichloro, trifluoromethyl, and carbonitrile functional groups, giving it a molecular weight of 321.08 g/mol. The compound is classified as hazardous to the aquatic environment with chronic toxicity category 2, requiring appropriate environmental precautions during handling and use.
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 with a molecular weight of 321.08 g/mol and the molecular formula C11H5Cl2F3N4. The presence of multiple electronegative substituents (chlorine, fluorine) and polar functional groups (amino, nitrile) influences its physical properties. The compound's solubility and other specific physical characteristics depend on the interaction of these functional groups with different solvents and environmental conditions.
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 serves as an intermediate in pharmaceutical and agrochemical synthesis. The compound's unique structure, featuring pyrazole ring system with multiple functional groups, makes it valuable for developing active pharmaceutical ingredients and crop protection products. Its specific applications depend on the target molecules being synthesized, where it can undergo various chemical transformations to create more complex therapeutic or agricultural compounds.
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 requires standard laboratory safety protocols during handling. Use appropriate personal protective equipment including chemical-resistant gloves, safety glasses, and lab coats. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Given its aquatic toxicity classification, prevent environmental release and ensure proper containment. Follow good laboratory practices, avoid direct skin and eye contact, and wash hands thoroughly after handling the compound.
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 tightly sealed containers in a cool, dry place away from direct sunlight and heat sources. Keep the compound in its original packaging with proper labeling including hazard information. Store separately from incompatible materials such as strong oxidizers, acids, or bases. Ensure storage areas have appropriate ventilation and spill containment measures, and maintain inventory records for traceability and safety management purposes.
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 wash affected areas with plenty of soap and water for at least 15 minutes. For eye contact, flush with clean water for 15-20 minutes and remove contact lenses if present. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and rinse mouth with water. Seek medical attention if symptoms develop or persist, and provide safety data sheet information to medical personnel.
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 authorized hazardous waste management facilities due to its aquatic toxicity classification. Never dispose of the compound down drains, sewers, or into the environment. Collect waste in clearly labeled, compatible containers and arrange pickup by licensed waste disposal companies. Follow local and national regulations for hazardous waste handling, documentation, and reporting. Consult safety data sheets for specific disposal requirements and compatible packaging materials.
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 appropriate packaging, labeling, and documentation according to dangerous goods regulations. Shipments must include proper shipping names, UN numbers, and hazard labels. Transport vehicles and personnel must comply with ADR requirements for Class 9 substances, including driver training and emergency response procedures for miscellaneous dangerous goods.
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 REACH regulation requiring registration and safety data sheets for European supply. The compound is classified under CLP regulation with GHS09 pictogram for environmental hazards (Aquatic Chronic 2). It is not currently listed as a Substance of Very High Concern (SVHC). Suppliers must comply with classification, labeling, and packaging requirements, and provide appropriate hazard communication through safety data sheets and product labels.
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 European distributor of specialty chemicals and intermediates. OYSI provides this compound with proper documentation including certificates of analysis, safety data sheets, and regulatory compliance information. As a specialized chemical distributor, OYSI ensures product quality, appropriate packaging, and adherence to European chemical regulations including REACH and CLP requirements for professional and industrial customers across Europe.
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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.