Lot numbers can be found on the outside label of a product:
Methyl 4-cyano-2-fluorobenzoate
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CAS No. 175596-01-7
- Cat. No. CS-0043682
- Purity≥96%
- MDL No.MFCD04335187
*For research and further manufacturing use only, not for direct human use.
Structure of 175596-01-7
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General Information
- CAS No. 175596-01-7
- Cat. No. CS-0043682
- Purity ≥96%
- MDL No. MFCD04335187
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆FNO₂
- Molecular Weight 179.15
- Synonym(s) 4-Cyano-2-Fluoro-Benzoic Acid Methyl Ester
- SMILES O=C(OC)C1=CC=C(C#N)C=C1F
Description
Methyl 4-cyano-2-fluorobenzoate features a strategically positioned cyano and fluorine substituent on the aromatic ring, delivering enhanced electron-withdrawing character and improved metabolic stability. This combination enables efficient coupling reactions in synthetic routes to bioactive compounds, particularly in medicinal chemistry applications requiring precise electronic tuning and robustness under standard conditions.
Application
Methyl 4-cyano-2-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its orthogonal functionality—cyano, fluoro, and ester groups—permits selective transformations under standard conditions. The molecule exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for multi-step syntheses and process development.
Synthesis
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Route1
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179232-29-2 - ~82%
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In-stock
175596-01-7
References
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Penning, Thomas D.; Thomas, Sheela A.; Zhu, Gui-Dong; Gong, Jianchun; Giranda, Vincent L.; Gandhi, Viraj B. Patent: US2007/112047 A1, 2007 ; Location in patent: Page/Page column 15-16 ;
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Route2
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557-21-1 -
179232-29-2
- ~85%
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In-stock
175596-01-7
References
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EXELIXIS, INC. Patent: WO2009/55077 A1, 2009 ; Location in patent: Page/Page column 447 ;
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Route3
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67-56-1
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164149-28-4 - ~95%
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In-stock
175596-01-7
References
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Bartkovitz, David Joseph; Chu, Xin-Jie; Liu, Jin-Jun; Morgan Ross, Tina; Zhang, Zhuming Patent: US2011/86854 A1, 2011 ; Location in patent: Page/Page column 44 ;
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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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