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1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)-(CAS: 181587-01-9)

1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)-
CAS Number

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Basic Information

Molecular Formula
C13H9Cl2F3N4OS
Molecular Weight
397.2 g/mol

Physical Properties

Melting Point
154-157°C

Chemical Identifiers

SMILES
CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
InChIKey
FNELVJVBIYMIMC-UHFFFAOYSA-N

Database References

MDL Number
MFCD07366662

FAQ

The compound is a solid with a high melting point and a molecular weight of approximately 460.04 g/mol. It is slightly soluble in water but has good solubility in organic solvents like DMSO and DMF. The compound is known for its reactivity due to the presence of a nitrile and an amino group, making it prone to nucleophilic and electrophilic reactions.
This compound is typically synthesized through a multi-step reaction involving the condensation of a 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl) pyrazole with ethyl chlorosulfinyl chloride. The reaction involves the use of a Lewis acid catalyst, such as aluminum chloride, to facilitate the electrophilic substitution. The product can be purified by recrystallization from appropriate solvents.
This compound is primarily used in the pharmaceutical industry for the development of novel drugs. It also finds applications in the polymer industry for the synthesis of advanced materials, and in semiconductor technology for its use in organic electronic devices and sensors.
When handling this compound, it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The substance should be handled in a well-ventilated area or a fume hood. Spills should be cleaned up immediately with appropriate absorbent materials. Disposal should be handled according to local hazardous waste regulations. Always consult the Safety Data Sheet (SDS) for detailed handling and storage instructions.

Safety Notice

Please verify product specifications and safety data before use. Contact the supplier for detailed safety information.

Always follow proper handling procedures

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