Description

Tert-butyl 3-nitrobenzoate (CAS No. 58656-99-8) is a high-purity organic compound with the molecular formula C₁₁H₁₃NO₄. This ester derivative of 3-nitrobenzoic acid features a tert-butyl group, enhancing its stability and solubility for synthetic applications. Ideal for researchers in organic chemistry and pharmaceutical development, this compound is rigorously tested to meet analytical standards (typically ≥95% purity by HPLC or GC). Supplied as a crystalline solid or powder, it is packaged under inert conditions to ensure long-term stability. Tert-butyl 3-nitrobenzoate is a versatile building block for nucleophilic substitutions, cross-coupling reactions, and the synthesis of complex nitroaromatic intermediates. Store in a cool, dry place away from light and oxidizing agents.

Properties

• CAS Number: 58656-99-8
• Complexity: 277
• IUPAC Name: tert-butyl 3-nitrobenzoate
• InChI: InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7H,1-3H3
• InChI Key: SFFFYEGVQDWTNQ-UHFFFAOYSA-N
• Exact Mass: 223.08445790
• Molecular Formula: C11H13NO4
• Molecular Weight: 223.22
• SMILES: CC(C)(C)OC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• Topological: 72.1
• Monoisotopic Mass: 223.08445790
• Synonyms: Tert-butyl 3-nitrobenzoate, 58656-99-8, DTXSID10474798, DTXCID40425612, 3-nitro-benzoic acid tert-butyl ester, tert-Butyl3-nitrobenzoate, MFCD02091504, t-butyl 3-nitrobenzoate, SCHEMBL4746148, SFFFYEGVQDWTNQ-UHFFFAOYSA-N, 3-Nitrobenzoic acid t-butyl ester, 3-Nitro-benzoic acid t-butyl ester, AB1298, SBB053781, AKOS013210625, SB37803, BS-28928, DB-372063, CS-0205235, ST50949705, Benzoic acid,3-nitro-,1,1-dimethylethyl ester

Application

Tert-butyl 3-nitrobenzoate serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its nitro group enables facile reduction to amines or participation in metal-catalyzed coupling reactions. Researchers utilize this compound to construct benzoate-based scaffolds in drug discovery. It is also employed in polymer chemistry as a monomer or modifying agent.

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