Lot numbers can be found on the outside label of a product:
2-Fluoro-4-formylbenzonitrile
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CAS No. 101048-76-4
- Cat. No. CS-0034821
- Purity≥98%
- MDL No.MFCD06738989
*For research and further manufacturing use only, not for direct human use.
Structure of 101048-76-4
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General Information
- CAS No. 101048-76-4
- Cat. No. CS-0034821
- Purity ≥98%
- MDL No. MFCD06738989
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄FNO
- Molecular Weight 149.12
- Synonym(s) 4-Cyano-3-fluorobenzaldehyde
- SMILES N#CC1=CC=C(C=O)C=C1F
Description
2-Fluoro-4-formylbenzonitrile features a trifunctional aromatic core combining electron-withdrawing fluorine, formyl, and nitrile groups. This arrangement enables direct incorporation into diverse synthetic scaffolds, particularly in medicinal chemistry and materials science. The molecule exhibits enhanced reactivity at the formyl position while maintaining stability under standard handling conditions.
Application
2-Fluoro-4-formylbenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct incorporation of fluorinated aromatic motifs into target molecules. The formyl and nitrile groups offer orthogonal reactivity for downstream transformations—such as reductive amination, nucleophilic addition, or heterocycle formation—while the fluorine substituent enhances metabolic stability and modulates electronic properties. Bench-stable and compatible with standard purification methods, it facilitates efficient synthesis of complex scaffolds in API development workflows.
Synthesis
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Route1
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In-stock
222978-02-1 - ~88%
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In-stock
101048-76-4
References
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SERENEX, INC. Patent: US2008/119457 A1, 2008 ; Location in patent: Page/Page column 51 ;
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References
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AB SCIENCE; BENJAHAD, Abdellah; MOUSSY, Alain; CHEVENIER, Emmanuel; PICOUL, Willy; LERMET, Anne; PEZ, Didier; MARTIN, Jason; SANDRINELLI, Franck Patent: WO2013/14170 A1, 2013 ; Location in patent: Page/Page column 84 ; WO 2013/014170 A1
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Route3
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440105-58-8 - ~77%
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In-stock
101048-76-4
References
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Bell, Ian M.; Gallicchio, Steven N.; Abrams, Marc; Beese, Lorena S.; Beshore, Douglas C.; Bhimnathwala, Hema; Bogusky, Michael J.; Buser, Carolyn A.; Culberson, J. Christopher; Davide, Joseph; Ellis-Hutchings, Michelle; Fernandes, Christine; Gibbs, Jackson B.; Graham, Samuel L.; Hamilton, Kelly A.; Hartman, George D.; Heimbrook, David C.; Homnick, Carl F.; Huber, Hans E.; Huff, Joel R.; Kassahun, Kelem; Koblan, Kenneth S.; Kohl, Nancy E.; Lobell, Robert B.; Lynch Jr., Joseph J.; Robinson, Ronald; Rodrigues, A. David; Taylor, Jeffrey S.; Walsh, Eileen S.; Williams, Theresa M.; Zartmant, C. Blair Journal of Medicinal Chemistry, 2002 , vol. 45, # 12 p. 2388 - 2409
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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 : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 40.86
- LogP 1.50988
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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