Description

Tert-butyl 3,5-dinitrobenzoate (CAS No. 5342-97-2) is a high-purity organic compound with the molecular formula C₁₁H₁₂N₂O₆. This ester derivative of 3,5-dinitrobenzoic acid features a tert-butyl group, enhancing its stability and solubility in organic solvents. Ideal for research and industrial applications, it serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. Available in crystalline form, this compound is rigorously tested for purity (≥98% by HPLC) and is packaged under inert conditions to ensure long-term stability. Suitable for use in nucleophilic substitution reactions, esterification studies, and as a precursor for further functionalization.

Properties

• CAS Number: 5342-97-2
• Complexity: 356
• IUPAC Name: tert-butyl 3,5-dinitrobenzoate
• InChI: InChI=1S/C11H12N2O6/c1-11(2,3)19-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18/h4-6H,1-3H3
• InChI Key: JETCTPYQTQUQPA-UHFFFAOYSA-N
• Exact Mass: 268.06953611
• Molecular Formula: C11H12N2O6
• Molecular Weight: 268.22
• SMILES: CC(C)(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• Topological: 118
• Monoisotopic Mass: 268.06953611
• Synonyms: tert-butyl 3,5-dinitrobenzoate, 5342-97-2, 3,5-dinitro-benzoic acid tert-butyl ester, t-butyl 3,5-dinitrobenzoate, NSC3686, MFCD00432164, DTXSID50277720, NSC 3686, NSC-3686, AB1288, AKOS024258362, HY-W325356, SB37545, 3,5-dinitrobenzoic acid tert-butyl ester, DB-071683, CS-0365841, A829584, Benzoic acid,5-dinitro-, 1,1-dimethylethyl ester

Tert-butyl 3,5-dinitrobenzoate is widely used as a key intermediate in organic synthesis, particularly in pharmaceutical research for developing active pharmaceutical ingredients (APIs). Its nitro groups make it valuable for electrophilic aromatic substitution reactions and as a precursor for amino derivatives. Researchers also employ it in material science for modifying polymer properties and in agrochemical synthesis. The compound’s stability and reactivity make it suitable for controlled functionalization in complex molecular frameworks.

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