Description

2-Methylpropyl 4-chloro-3,5-dinitrobenzoate (CAS No. 58263-53-9) is a high-purity synthetic ester compound with the molecular formula C₁₁H₁₁ClN₂O₆. This specialized chemical features a benzoate core substituted with chloro and nitro functional groups at the 3, 4, and 5 positions, esterified with a 2-methylpropyl (isobutyl) group. Its molecular weight of 302.67 g/mol and precise structure make it valuable for advanced organic synthesis and pharmaceutical research. Available in >98% purity (HPLC), this crystalline solid is characterized by rigorous QC protocols including NMR, LC-MS, and elemental analysis. Packaged under inert gas in amber glass vials to ensure stability, it is ideal for nucleophilic substitution studies, heterocycle formation, or as a precursor for energetic materials research. Synonyms include Isobutyl 4-chloro-3,5-dinitrobenzoate and 4-Chloro-3,5-dinitro-benzoic acid isobutyl ester.

Properties

• CAS Number: 58263-53-9
• Complexity: 367
• IUPAC Name: isobutyl 4-chloro-3,5-dinitro-benzoate
• InChI: InChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3
• InChI Key: MHWMKXCBVGGVSX-UHFFFAOYSA-N
• Exact Mass: 302.0305638
• Molecular Formula: C11H11ClN2O6
• Molecular Weight: 302.67
• SMILES: CC(C)COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
• Topological: 118
• Monoisotopic Mass: 302.0305638
• Synonyms: 58263-53-9, 2-methylpropyl 4-chloro-3,5-dinitrobenzoate, Isobutyl 4-chloro-3,5-dinitrobenzoate, Isobutyl 3,5-dinitro-4-chlorobenzoate, 4-Chloro-3,5-dinitro-benzoic acid isobutyl ester, isobutyl-3,5-dinitro-4-chlorobenzoate, 4-Chloro-3,5-dinitrobenzoic acid isobutyl ester, MFCD00272561, SCHEMBL27764133, DTXSID30392864, Isobutyl4-chloro-3,5-dinitrobenzoate, AKOS001483300, AS-10934, CS-0366696, E78558, SR-01000078319, SR-01000078319-1

Application

This compound serves as a versatile building block in medicinal chemistry for creating nitroaromatic pharmacophores. Researchers utilize its reactive nitro groups for palladium-catalyzed cross-coupling reactions in drug discovery. The chloro substituent enables further functionalization via nucleophilic aromatic substitution, while the ester moiety permits hydrolysis to carboxylic acid derivatives. It has shown utility in synthesizing high-energy density materials and as a standard in explosive detection method development.

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