Description

4-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid (CAS: 350488-79-8) is a high-purity, specialty organic compound with the molecular formula C₈H₃ClF₃NO₄. This benzoic acid derivative features a chloro group at the 4-position, a nitro group at the 3-position, and a trifluoromethyl group at the 5-position, making it a versatile intermediate for synthetic organic chemistry and pharmaceutical research. Its molecular weight is 269.56 g/mol, and it is characterized by excellent stability under standard laboratory conditions. Ideal for use in nucleophilic substitution reactions, cross-coupling reactions, and as a building block for agrochemicals or bioactive molecules. Available in >98% purity (HPLC) with detailed analytical data (NMR, MS) provided. Store in a cool, dry place away from light and moisture.

Properties

• CAS Number: 350488-79-8
• Complexity: 330
• IUPAC Name: 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C8H3ClF3NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15)
• InChI Key: QMHLEMNSBVDXQD-UHFFFAOYSA-N
• Exact Mass: 268.9702698
• Molecular Formula: C8H3ClF3NO4
• Molecular Weight: 269.56
• SMILES: C1=C(C=C(C(=C1C(F)(F)F)Cl)[N+](=O)[O-])C(=O)O
• Topological: 83.1
• Monoisotopic Mass: 268.9702698
• Synonyms: 4-CHLORO-3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID, 350488-79-8, 4-chloro-5-nitro-3-trifluoromethylbenzoic acid, 4-Chloro-3-nitro-5-(trifluoromethyl)benzoicacid, MFCD04972737, SCHEMBL5867089, DTXSID60622767, QMHLEMNSBVDXQD-UHFFFAOYSA-N, AKOS015998981, AS-67799, BP-10710, DB-008872, CS-0060171, F14504

Application

4-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid is widely used as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. Its reactive sites (chloro, nitro, and carboxyl groups) enable facile derivatization for drug discovery, particularly in the development of trifluoromethyl-containing bioactive compounds. This compound is also employed in cross-coupling reactions (e.g., Suzuki-Miyaura) to construct complex aromatic scaffolds. Researchers utilize it in the study of structure-activity relationships (SAR) due to its unique electronic and steric properties.

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