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CAS 5342-97-2

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1,1-Dimethylethyl 3,5-dinitrobenzoate

Description:
1,1-Dimethylethyl 3,5-dinitrobenzoate, with the CAS number 5342-97-2, is an organic compound characterized by its ester functional group, derived from benzoic acid and 1,1-dimethylethyl alcohol. This compound features a benzoate moiety substituted with two nitro groups at the 3 and 5 positions, which significantly influence its chemical reactivity and properties. The presence of the bulky tert-butyl group (1,1-dimethylethyl) contributes to its steric hindrance, affecting its interactions with other molecules. Typically, compounds like this may exhibit moderate to high stability under standard conditions, but the nitro groups can impart explosive characteristics under certain conditions, making handling precautions essential. Additionally, the compound may be used in various applications, including as an intermediate in organic synthesis or in the study of reaction mechanisms due to its unique structural features. As with many nitro-substituted compounds, it is important to consider its environmental impact and toxicity when assessing its use in industrial or laboratory settings.
Formula:C11H12N2O6
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:InChIKey=JETCTPYQTQUQPA-UHFFFAOYSA-N
SMILES:C(OC(C)(C)C)(=O)C1=CC(N(=O)=O)=CC(N(=O)=O)=C1
Synonyms:
  • 1,1-Dimethylethyl 3,5-dinitrobenzoate
  • 3,5-Dinitrobenzoic acid tert-butyl ester
  • Benzoic acid, 3,5-dinitro-, 1,1-dimethylethyl ester
  • Benzoic acid, 3,5-dinitro-, tert-butyl ester
  • NSC 3686
  • tert-Butyl alcohol, 3,5-dinitrobenzoate
  • tert-Butyl 3,5-dinitrobenzoate
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