Description

2-Methyl-3,5-dinitrobenzoyl chloride (CAS No. 39614-85-2) is a high-purity nitroaromatic compound with the molecular formula C₈H₅ClN₂O₅. This reactive benzoyl chloride derivative is characterized by its two nitro groups at the 3- and 5-positions and a methyl substituent at the 2-position, making it a valuable intermediate in organic synthesis and specialty chemical manufacturing. The compound is supplied as a crystalline solid with typical purity ≥95% (HPLC) and is sensitive to moisture, requiring storage under inert conditions. Its unique structure enables selective acylation reactions, particularly in pharmaceutical and agrochemical research where nitroaromatic motifs are essential. Suitable for use under controlled laboratory conditions by qualified professionals.

Properties

• CAS Number: 39614-85-2
• Complexity: 323
• IUPAC Name: 2-methyl-3,5-dinitro-benzoyl chloride
• InChI: InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3
• InChI Key: AGYLEAJVAFGNEF-UHFFFAOYSA-N
• Exact Mass: 243.9886990
• Molecular Formula: C8H5ClN2O5
• Molecular Weight: 244.59
• SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
• Topological: 109
• Monoisotopic Mass: 243.9886990
• Synonyms: 2-Methyl-3,5-dinitrobenzoyl chloride, 39614-85-2, RY3X65PLU4, EINECS 254-540-9, 3,5-DINITRO-2-METHYLBENZOYL CHLORIDE, DTXSID10192723, Benzoyl chloride, 2-methyl-3,5-dinitro-, DTXCID50115214, 254-540-9, UNII-RY3X65PLU4, SCHEMBL27860074, AGYLEAJVAFGNEF-UHFFFAOYSA-N, NS00030623

Application

2-Methyl-3,5-dinitrobenzoyl chloride serves as a key building block for synthesizing nitroaromatic derivatives with potential biological activity. It is employed in peptide modification studies where its acyl chloride group facilitates selective amide bond formation. Researchers utilize this compound to develop novel energetic materials due to its nitro group content. In medicinal chemistry, it acts as a precursor for protease inhibitor scaffolds.

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