Description

5-Chloro-2-methyl-3-(trifluoromethyl)nitrobenzene (CAS No. 157229-45-3) is a high-purity aromatic compound with the molecular formula C₈H₅ClF₃NO₂. This nitro-substituted benzene derivative features chloro, methyl, and trifluoromethyl functional groups, making it a versatile intermediate for synthetic organic chemistry and pharmaceutical research. Its IUPAC name is 5-chloro-2-methyl-1-nitro-3-(trifluoromethyl)benzene, and it is supplied as a stable crystalline solid with >95% purity (GC). Ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor for agrochemicals or bioactive molecules. Store in a cool, dry place under inert conditions to maintain stability. Available in research quantities with optional custom packaging.

Properties

• CAS Number: 157229-45-3
• Complexity: 253
• IUPAC Name: 5-chloro-2-methyl-1-nitro-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H5ClF3NO2/c1-4-6(8(10,11)12)2-5(9)3-7(4)13(14)15/h2-3H,1H3
• InChI Key: DDAHOLROZLUWQV-UHFFFAOYSA-N
• Exact Mass: 238.9960906
• Molecular Formula: C8H5ClF3NO2
• Molecular Weight: 239.58
• SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(F)(F)F
• Topological: 45.8
• Monoisotopic Mass: 238.9960906
• Synonyms: 5-Chloro-2-methyl-3-(trifluoromethyl)nitrobenzene, 157229-45-3, 5-chloro-2-methyl-1-nitro-3-(trifluoromethyl)benzene, SCHEMBL8916009, MFCD22199579, 2-methyl-3-nitro-5-chlorobenzotrifluoride, 5-Chloro-2-methyl-3-(trifluoromethyl)nitrobenzene, 99%

Application

5-Chloro-2-methyl-3-(trifluoromethyl)nitrobenzene is primarily used as a key intermediate in the synthesis of pharmaceuticals and agrochemicals due to its reactive nitro and trifluoromethyl groups. It serves as a building block for developing herbicides, fungicides, and bioactive compounds with potential CNS activity. Researchers also utilize it in Suzuki-Miyaura cross-coupling reactions to create complex aromatic frameworks for material science applications.

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