Lot numbers can be found on the outside label of a product:
Methyl 4-ethynylbenzoate
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CAS No. 3034-86-4
- Cat. No. CS-W007435
- Purity≥96%
- MDL No.MFCD00168820
*For research and further manufacturing use only, not for direct human use.
Structure of 3034-86-4
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General Information
- CAS No. 3034-86-4
- Cat. No. CS-W007435
- Purity ≥96%
- MDL No. MFCD00168820
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₈O₂
- Molecular Weight 160.17
- Synonym(s) p-Ethynylbenzoic acid methyl ester
- SMILES O=C(OC)C1=CC=C(C#C)C=C1
Description
Methyl 4-ethynylbenzoate features a para-substituted ethynyl group enabling efficient copper-catalyzed coupling reactions. This bench-stable ester integrates readily into diverse molecular architectures, offering high functional group tolerance and compatibility with standard reaction conditions in synthetic organic chemistry workflows.
Application
Methyl 4-ethynylbenzoate serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to substituted biaryls and conjugated systems. Its terminal alkyne functionality exhibits high compatibility with Sonogashira, Glaser, and Hay coupling protocols, while the ester group provides stability and facilitates downstream transformations. The compound demonstrates excellent bench stability and is readily purified by standard chromatographic methods, making it well-suited for iterative synthetic sequences in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
75867-41-3 - ~10%
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In-stock
3034-86-4
References
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Pearson, Anthony J.; Kim, Jin Bum Tetrahedron Letters, 2003 , vol. 44, # 46 p. 8525 - 8527
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Route2
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In-stock
619-44-3 -
1066-54-2 - ~89%
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In-stock
3034-86-4
References
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GALDERMA RESEARCH and DEVELOPMENT,S.N.C. Patent: WO2004/46096 A2, 2004 ; Location in patent: Page 23 ;
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Route3
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90965-06-3
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In-stock
1571-08-0 - ~82%
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In-stock
3034-86-4
References
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Baxendale, Ian R.; Ley, Steven V.; Mansfield, Andrew C.; Smith, Christopher D. Angewandte Chemie, International Edition, 2009 , vol. 48, p. 4017 - 4021 Angewandte Chemie, 2009 , vol. 121, p. 4077 - 4081
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 1.4545
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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