Description

2-Ethynyl-5-nitroaniline (CAS No. 1245255-75-7) is a high-purity organic compound with the molecular formula C₈H₆N₂O₂, designed for advanced research and synthetic applications. This compound features an ethynyl group and a nitro-substituted aniline moiety, making it a valuable building block in organic synthesis, pharmaceutical development, and material science. Its precise structure enables selective reactivity in cross-coupling reactions, polymerization, and as a precursor for heterocyclic compounds. Each batch undergoes rigorous quality control, including HPLC, NMR, and mass spectrometry, to ensure ≥95% purity. Suitable for laboratory use only; handle with appropriate safety measures under fume hood conditions.

Properties

• CAS Number: 1245255-75-7
• Complexity: 225
• IUPAC Name: 2-ethynyl-5-nitro-aniline
• InChI: InChI=1S/C8H6N2O2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h1,3-5H,9H2
• InChI Key: RYWGROJTWVRSSW-UHFFFAOYSA-N
• Exact Mass: 162.042927438
• Molecular Formula: C8H6N2O2
• Molecular Weight: 162.15
• SMILES: C#CC1=C(C=C(C=C1)[N+](=O)[O-])N
• Topological: 71.8
• Monoisotopic Mass: 162.042927438
• Synonyms: 2-ethynyl-5-nitroaniline, 1245255-75-7, AKOS006308310, DB-093778

Application

2-Ethynyl-5-nitroaniline serves as a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and functional materials. Its ethynyl group facilitates click chemistry applications, while the nitroaniline moiety is useful in dye and polymer research. Researchers employ this compound in palladium-catalyzed Sonogashira couplings and as a precursor for nitro-substituted heterocycles. It is also explored in optoelectronic material development due to its conjugated structure.

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