Lot numbers can be found on the outside label of a product:
Methyl (4-cyanophenyl)acetate
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CAS No. 52798-01-3
- Cat. No. CS-W005340
- Purity≥96%
- MDL No.MFCD02181140
*For research and further manufacturing use only, not for direct human use.
Structure of 52798-01-3
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General Information
- CAS No. 52798-01-3
- Cat. No. CS-W005340
- Purity ≥96%
- MDL No. MFCD02181140
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉NO₂
- Molecular Weight 175.19
- Synonym(s) None
- SMILES N#CC1=CC=C(C=C1)CC(=O)OC
Description
Methyl (4-cyanophenyl)acetate features a para-cyano-substituted phenyl ring linked to an ester-functionalized acetic acid moiety. This combination delivers enhanced electron-withdrawing character and improved solubility in polar organic solvents. The compound serves as a key intermediate for synthesizing functionalized aryl ketones, pharmaceuticals, and advanced materials through selective transformations at the ester or nitrile group.
Application
Methyl (4-cyanophenyl)acetate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized arylacetic acid derivatives. The molecule combines a stable methyl ester with a para-cyano-substituted phenyl group, offering orthogonal reactivity for selective transformations. It functions as a key intermediate in the synthesis of pharmaceutical scaffolds and heterocyclic systems, particularly under mild hydrolysis or nucleophilic substitution conditions. Its bench-stable nature and compatibility with standard purification methods make it well-suited for scalable laboratory workflows.
Synthesis
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Route1
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557-21-1 -
In-stock
14062-25-0 - ~39%
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In-stock
52798-01-3
References
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GRÜNENTHAL GMBH; FRANK, Robert; BAHRENBERG, Gregor; CHRISTOPH, Thomas; LESCH, Bernhard; LEE, Jeewoo Patent: WO2013/45451 A1, 2013 ; Location in patent: Page/Page column 51 ;
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Route2
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67-56-1
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In-stock
5462-71-5 - ~97%
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In-stock
52798-01-3
References
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Bodnar, Brian S.; Vogt, Paul F. Journal of Organic Chemistry, 2009 , vol. 74, # 6 p. 2598 - 2600
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Route3
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In-stock
17201-43-3 - ~%
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In-stock
52798-01-3
References
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Boehringer Ingelheim Pharma KG Patent: US6200976 B1, 2001 ; US 6200976 B1
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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-H332-H335
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Precautionary Statements : P280-P305+P351+P338-P310
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Quality Control
Computational Chemistry Data
- TPSA 50.09
- LogP 1.27378
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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