Description

1-Ethoxy-4-ethynylbenzene (CAS No. 79887-14-2) is a high-purity organic compound with the molecular formula C₁₀H₁₀O. This aromatic alkyne derivative features an ethoxy group and an ethynyl group para-substituted on a benzene ring, making it a valuable intermediate in synthetic organic chemistry and materials science. Its IUPAC name, 1-ethoxy-4-ethynylbenzene, reflects its precise structural configuration. This compound is supplied as a clear to pale-yellow liquid with ≥95% purity (GC), ensuring consistency for research applications. It is stored under inert conditions to maintain stability and is compatible with Sonogashira coupling, click chemistry, and other cross-coupling reactions. Ideal for pharmaceutical, agrochemical, and polymer research, it is packaged in amber glass vials or sealed ampoules to prevent degradation.

Properties

• CAS Number: 79887-14-2
• Complexity: 146
• IUPAC Name: 1-ethoxy-4-ethynyl-benzene
• InChI: InChI=1S/C10H10O/c1-3-9-5-7-10(8-6-9)11-4-2/h1,5-8H,4H2,2H3
• InChI Key: FRGNOZUOTHMJSC-UHFFFAOYSA-N
• Exact Mass: 146.073164938
• Molecular Formula: C10H10O
• Molecular Weight: 146.19
• SMILES: CCOC1=CC=C(C=C1)C#C
• Topological: 9.2
• Monoisotopic Mass: 146.073164938
• Synonyms: 1-ethoxy-4-ethynylbenzene, 641-151-8, 4-ethoxyphenylacetylene, 79887-14-2, 1-ethoxy-4-ethynyl-benzene, 1-ethoxy-4-eth-1-ynylbenzene, MFCD00173880, 4′-Ethoxyphenyl acetylene, 4-Ethynylphenetole, Benzene, 1-ethoxy-4-ethynyl-, 4′-Ethoxyphenylacetylene, 1-ethynyl-4-ethoxybenzene, p-ethoxyethynylbenzene, 4-ethoxy phenyl acetylene, 4-ethoxy-1-ethynyl-benzene, SCHEMBL163203, SCHEMBL1857053, SCHEMBL15352898, DTXSID90379398, SBB064838, AKOS005146064, GS-3332, AC-19402, SY020512, DB-012633, A9934, CS-0130265, E1029, A19190, EN300-102634, Z1080385490

Application

1-Ethoxy-4-ethynylbenzene serves as a versatile building block in organic synthesis, particularly in the preparation of conjugated polymers and liquid crystals via Sonogashira coupling. Its ethynyl group enables click chemistry modifications for bioconjugation or dendrimer synthesis. Researchers also utilize it in ligand design for catalytic systems or as a precursor in pharmaceutical intermediate synthesis.

Safety and Hazards

GHS Hazard Statements

• H302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (92.7%)

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