Description

Tert-butyl 4-fluoro-2-nitrobenzoate (CAS No. 942271-60-5) is a high-purity organic compound with the molecular formula C₁₁H₁₂FNO₄. This specialized chemical is widely utilized in pharmaceutical and agrochemical research as a key intermediate for synthesizing complex molecules. The compound features a tert-butyl ester group attached to a fluorinated and nitrated benzoate backbone, offering unique reactivity for nucleophilic substitution and coupling reactions. With a molecular weight of 241.22 g/mol, this fine chemical is supplied as a crystalline solid with >95% purity (HPLC), ensuring consistency for demanding synthetic applications. Proper storage at 2-8°C in a tightly sealed container is recommended to maintain stability.

Properties

• CAS Number: 942271-60-5
• Complexity: 308
• IUPAC Name: tert-butyl 4-fluoro-2-nitro-benzoate
• InChI: InChI=1S/C11H12FNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
• InChI Key: JLGPJOUWLXCECT-UHFFFAOYSA-N
• Exact Mass: 241.07503603
• Molecular Formula: C11H12FNO4
• Molecular Weight: 241.22
• SMILES: CC(C)(C)OC(=O)C1=C(C=C(C=C1)F)[N+](=O)[O-]
• Topological: 72.1
• Monoisotopic Mass: 241.07503603
• Synonyms: 942271-60-5, tert-butyl 4-fluoro-2-nitrobenzoate, 4-fluoro-2-nitro-benzoic acid tert-butyl ester, MFCD26384452, 4-Fluoro-2-nitrobenzoic acid tert-butyl ester, SCHEMBL592368, JLGPJOUWLXCECT-UHFFFAOYSA-N, tert-butyl4-fluoro-2-nitrobenzoate, AKOS027255694, AS-67093, SY060687, DB-367796, CS-0035947, W10941, A1-01356

Application

Tert-butyl 4-fluoro-2-nitrobenzoate serves as a versatile building block in medicinal chemistry, particularly for developing fluorinated drug candidates. The compound’s nitro group facilitates reduction to amines for further derivatization, while the fluorine atom enables selective aromatic substitutions. Researchers employ this intermediate in synthesizing protease inhibitors and kinase-targeted therapeutics. The tert-butyl ester moiety provides excellent stability during multi-step syntheses while remaining cleavable under acidic conditions.

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