Lot numbers can be found on the outside label of a product:
Methyl 3-(4-fluorophenyl)propiolate
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CAS No. 42122-44-1
- Cat. No. CS-0163429
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 42122-44-1
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General Information
- CAS No. 42122-44-1
- Cat. No. CS-0163429
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₇FO₂
- Molecular Weight 178.16
- Synonym(s) Methyl 3-(4-fluorophenyl)prop-2-ynoate
- SMILES O=C(OC)C#CC1=CC=C(F)C=C1
Description
Methyl 3-(4-fluorophenyl)propiolate is a bench-stable, moisture-tolerant propiolate ester featuring a para-fluorophenyl group that enhances electron-withdrawing character. This compound integrates readily into Sonogashira coupling reactions, enabling efficient access to conjugated aryl alkynes under mild conditions. The methyl ester facilitates straightforward derivatization and purification.
Application
Methyl 3-(4-fluorophenyl)propiolate serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to conjugated enynes and heterocyclic scaffolds. Its terminal alkyne functionality exhibits high stability under ambient conditions and tolerates a range of functional groups, facilitating straightforward purification and integration into multi-step syntheses. The molecule functions effectively in Sonogashira couplings and cycloaddition processes, offering reliable reactivity for medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
766-98-3 -
79-22-1 - ~64%
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In-stock
42122-44-1
References
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ABBOTT LABORATORIES; ABBOTT GMBH and CO.KG; MARING, Clarence J.; PRATT, John K.; CARROLL, William A.; LIU, Dachun; BETEBENNER, David A.; HUTCHINSON, Douglas K.; TUFANO, Michael D.; ROCKWAY, Todd W.; SCHOEN, Uwe; PAHL, Axel; WITTE, Adreas Patent: WO2012/87833 A1, 2012 ; Location in patent: Page/Page column 151 ; WO 2012/087833 A1
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Route2
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79-22-1
- ~66%
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In-stock
42122-44-1
References
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Gerritz, Samuel; Shi, Shuhao; Zhu, Shirong Patent: US2006/287287 A1, 2006 ; Location in patent: Page/Page column 28 ; US 20060287287 A1
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Route3
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In-stock
1765-93-1 -
922-67-8
- ~73%
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In-stock
42122-44-1
References
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Yasukawa, Tomohiro; Miyamura, Hiroyuki; Kobayashi, Sh Organic and Biomolecular Chemistry, 2011 , vol. 9, # 18 p. 6208 - 6210
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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 : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 1.3502
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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