Lot numbers can be found on the outside label of a product:
2-Amino-4-fluorobenzonitrile
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CAS No. 80517-22-2
- Cat. No. CS-W019217
- Purity≥98%
- MDL No.MFCD09955451
*For research and further manufacturing use only, not for direct human use.
Structure of 80517-22-2
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General Information
- CAS No. 80517-22-2
- Cat. No. CS-W019217
- Purity ≥98%
- MDL No. MFCD09955451
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₅FN₂
- Molecular Weight 136.13
- Synonym(s) 4-Fluoroanthranilonitrile
- SMILES NC1=C(C#N)C=CC(=C1)F
Description
2-Amino-4-fluorobenzonitrile features a strategically positioned amino group and fluorine substituent that enhance electronic modulation and metabolic stability. This electron-rich scaffold integrates readily into pharmaceutical intermediates, offering high reactivity under standard coupling conditions. The nitrile moiety enables further diversification through nucleophilic transformations.
Application
2-Amino-4-fluorobenzonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to substituted benzimidazoles and other heterocyclic scaffolds via cyclization reactions. Its ortho-amino and fluorinated aryl functionality provides excellent regiocontrol in coupling processes, while the nitrile group offers compatibility with nucleophilic additions and transition-metal-catalyzed transformations. Bench-stable and readily purified by recrystallization, it functions effectively in multi-step syntheses requiring functional group tolerance and predictable reactivity.
Synthesis
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References
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Huang, Kenneth He; Hughes, Philip; Ma, Wei; Ommen, Andy; Woodward, Angela; Veal, James; Barta, Thomas Patent: US2008/76813 A1, 2008 ; Location in patent: Page/Page column 28 ;
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Route2
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In-stock
80517-21-1 - ~85%
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In-stock
80517-22-2
References
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Hunziker; Fischer; Kipfer; et al. European Journal of Medicinal Chemistry, 1981 , vol. 16, # 5 p. 391 - 398
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Route3
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In-stock
119023-25-5 - ~%
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In-stock
80517-22-2
References
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Bioorganic and Medicinal Chemistry, , vol. 8, # 3 p. 497 - 506
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Safety Information
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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+H312+H332-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 49.81
- LogP 1.27958
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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