Lot numbers can be found on the outside label of a product:
3-(4-Fluorophenyl)-3-oxopropanenitrile
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CAS No. 4640-67-9
- Cat. No. CS-B0665
- Purity≥95%
- MDL No.MFCD00662062
*For research and further manufacturing use only, not for direct human use.
Structure of 4640-67-9
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General Information
- CAS No. 4640-67-9
- Cat. No. CS-B0665
- Purity ≥95%
- MDL No. MFCD00662062
- Storage -20°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆FNO
- Molecular Weight 163.15
- Synonym(s) 4-Fluorobenzoylacetonitrile
- SMILES N#CCC(C1=CC=C(F)C=C1)=O
Description
3-(4-Fluorophenyl)-3-oxopropanenitrile features a conjugated enone nitrile system linked to a fluorinated aromatic ring, enabling efficient integration into heterocyclic syntheses. This bench-stable reagent facilitates the construction of bioactive scaffolds under mild conditions, combining high reactivity with predictable regiochemistry.
Application
3-(4-Fluorophenyl)-3-oxopropanenitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted heterocycles and functionalized aromatic systems. Its conjugated enone-nitrile motif exhibits high reactivity in nucleophilic additions and cycloaddition processes, with demonstrated compatibility in multistep syntheses. The molecule offers bench stability, straightforward purification, and tolerance to diverse functional groups, making it well-suited for medicinal chemistry and process development workflows.
Synthesis
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Route1
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In-stock
403-43-0 -
372-09-8 - ~80%
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In-stock
4640-67-9
References
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Nowill, Randall W.; Patel, Trisha J.; Beasley, David L.; Alvarez, Jose A.; Jackson III, Elizah; Hizer, Todd J.; Ghiviriga, Ion; Mateer, Scott C.; Feske, Brent D. Tetrahedron Letters, 2011 , vol. 52, # 19 p. 2440 - 2442
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Route2
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In-stock
451-46-7 -
75-05-8
- ~45%
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In-stock
4640-67-9
References
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SCHERING CORPORATION; ZHU, Zhaoning; GREENLEE, William, J.; LI, Hongmei; VICAREL, Monica, L.; QIN, Jun; DHONDI, Pawan, Kumar; HUANG, Xianhai; PALANI, Anandan; LIU, Xiaoxiang; SUN, Zhong-Yue; JOSIEN, Hubert B.; XU, Ruo; COLE, David, James; BURNETT, Duane, A.; BENNETT, Chad, E.; MCCRACKEN, Troy, M.; MACCOSS, Malcolm Patent: WO2010/56722 A1, 2010 ; Location in patent: Page/Page column 350 ; WO 2010/056722 A1
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Route3
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151-50-8
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In-stock
403-29-2 - ~5%
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In-stock
4640-67-9
References
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F.HOFFMANN-LA ROCHE AG Patent: WO2006/63732 A1, 2006 ; Location in patent: Page/Page column 30 ;
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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-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 40.86
- LogP 1.92208
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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