Lot numbers can be found on the outside label of a product:
Methyl 3-cyano-4-fluorobenzoate
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CAS No. 676602-31-6
- Cat. No. CS-W019451
- Purity≥98%
- MDL No.MFCD06203915
*For research and further manufacturing use only, not for direct human use.
Structure of 676602-31-6
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General Information
- CAS No. 676602-31-6
- Cat. No. CS-W019451
- Purity ≥98%
- MDL No. MFCD06203915
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆FNO₂
- Molecular Weight 179.15
- Synonym(s) Benzoic acid, 3-cyano-4-fluoro-, methyl ester
- SMILES C(#N)C1=C(C=CC(=C1)C(=O)OC)F
Description
Methyl 3-cyano-4-fluorobenzoate features a strategically positioned cyano and fluorine substituent on the aromatic ring, enabling precise electronic tuning for synthetic applications. This bench-stable ester integrates readily into cross-coupling reactions and serves as a key intermediate in pharmaceutical and agrochemical synthesis.
Application
Methyl 3-cyano-4-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its dual electron-withdrawing groups (cyano and ester) enhance electrophilicity at the aromatic ring, facilitating nucleophilic substitution and transition-metal-catalyzed coupling reactions. The molecule exhibits excellent bench stability and is readily purified by standard chromatographic methods, making it well-suited for multi-step syntheses requiring functional group compatibility and predictable reactivity.
Synthesis
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Route1
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67-56-1 -
201230-82-2
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179897-89-3 - ~42%
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In-stock
676602-31-6
References
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ELI LILLY AND COMPANY Patent: WO2004/67529 A1, 2004 ; Location in patent: Page 193 - 194 ; WO 2004/067529 A1
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Route2
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67-56-1
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In-stock
171050-06-9 - ~93%
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In-stock
676602-31-6
References
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SoftCure Pharmaceuticals AB Patent: WO2008/152142 A1, 2008 ; Location in patent: Page/Page column 22 ;
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Route3
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In-stock
171050-06-9
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74-88-4
- ~61%
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In-stock
676602-31-6
References
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VERTEX PHARMACEUTICALS INCORPORATED; HADIDA-RUAH, Sara, Sabina; ARUMUGAM, Vijayalaksmi; DENINNO, Michael, Paul; FRIEMAN, Bryan, A.; KALLEL, Edward, Adam; MILLER, Mark, Thomas; UY, Johnny; ZHOU, Jinglan Patent: WO2013/109521 A1, 2013 ; Location in patent: Paragraph 00287; 00288 ;
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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 50.09
- LogP 1.48398
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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