Description

Ethyl 3,5-dinitrobenzoate (CAS No. 618-71-3) is a high-purity nitroaromatic ester with the molecular formula C₉H₈N₂O₆. This compound is widely utilized in organic synthesis, pharmaceutical research, and as a derivatization reagent for analytical chemistry applications. Its crystalline structure and well-defined reactivity make it a valuable intermediate for the preparation of more complex nitroaromatic compounds. Ethyl 3,5-dinitrobenzoate is characterized by its high thermal stability and compatibility with a range of solvents, including ethanol, acetone, and dimethyl sulfoxide (DMSO). Suitable for laboratory and industrial-scale use, this product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers to maintain integrity.

Properties

• CAS Number: 618-71-3
• Complexity: 298
• IUPAC Name: ethyl 3,5-dinitrobenzoate
• InChI: InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
• InChI Key: IBQREHJPMPCXQA-UHFFFAOYSA-N
• Exact Mass: 240.03823598
• Molecular Formula: C9H8N2O6
• Molecular Weight: 240.17
• SMILES: CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• Topological: 118
• Monoisotopic Mass: 240.03823598
• Synonyms: Ethyl 3,5-dinitrobenzoate, Benzoic acid, 3,5-dinitro-, ethyl ester, EINECS 210-559-4, DTXSID20210801, NSC 32741, DTXCID10133292, 210-559-4, ibqrehjpmpcxqa-uhfffaoysa-n, 618-71-3, NSC32741, 3,5-dinitrobenzoic acid ethyl ester, SCHEMBL1114367, Ethyl 3,5-dinitrobenzoate, 99%, MFCD00007232, NSC-32741, 3,5-dinitro-benzoic acid ethyl ester, AKOS002271179, AKOS015889568, Benzoic acid,5-dinitro-, ethyl ester, FE70670, AS-87608, DB-054011, CS-0361508, NS00034820, ST50186542, E79378

Application

Ethyl 3,5-dinitrobenzoate is commonly employed as a derivatizing agent in gas chromatography (GC) and high-performance liquid chromatography (HPLC) for the identification of alcohols and amines. It serves as a key intermediate in the synthesis of dyes, explosives, and pharmaceutical compounds due to its nitro-functionalized aromatic structure. Researchers also utilize it in kinetic studies and as a standard in spectroscopic analysis.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statements

• P264, P270, P301+P317, P330, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)

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