Lot numbers can be found on the outside label of a product:
2-Bromo-1-fluoro-4-nitrobenzene
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CAS No. 701-45-1
- Cat. No. CS-W007651
- Purity≥98%
- MDL No.MFCD00055433
*For research and further manufacturing use only, not for direct human use.
Structure of 701-45-1
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General Information
- CAS No. 701-45-1
- Cat. No. CS-W007651
- Purity ≥98%
- MDL No. MFCD00055433
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₃BrFNO₂
- Molecular Weight 220.00
- Synonym(s) 3-Bromo-4-fluoronitrobenzene
- SMILES FC1=CC=C([N+]([O-])=O)C=C1Br
Description
2-Bromo-1-fluoro-4-nitrobenzene features a trifunctional aryl scaffold enabling precise C–C and C–heteroatom couplings. The electron-deficient ring enhances reactivity in palladium-catalyzed cross-coupling, while the fluorine and bromine sites offer orthogonal functionalization potential. This bench-stable compound facilitates efficient synthesis of complex heterocycles and bioactive intermediates under standard conditions.
Application
2-Bromo-1-fluoro-4-nitrobenzene serves as a versatile dihalogenated aromatic building block for palladium-catalyzed cross-coupling reactions. The ortho-bromo and fluoro substituents enable sequential functionalization via selective substitution, while the nitro group provides a handle for reduction and downstream heterocycle formation. Its bench-stable nature and compatibility with standard coupling protocols make it ideal for constructing complex pharmaceutical scaffolds and functionalized arenes in medicinal chemistry workflows.
Synthesis
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Route1
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In-stock
1072-85-1 - ~97%
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In-stock
701-45-1
References
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Austin, William B.; Bilow, Norman; Kelleghan, William J.; Lau, Kreisler S. Y. Journal of Organic Chemistry, 1981 , vol. 46, # 11 p. 2280 - 2286
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Route2
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In-stock
350-46-9 - ~76%
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In-stock
701-45-1
References
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Russell, Michael G. N.; Carling, Robert W.; Street, Leslie J.; Hallett, David J.; Goodacre, Simon; Mezzogori, Elena; Reader, Michael; Cook, Susan M.; Bromidge, Frances A.; Newman, Robert; Smith, Alison J.; Wafford, Keith A.; Marshall, George R.; Reynolds, David S.; Dias, Rebecca; Ferris, Pushpindar; Stanley, Jo; Lincoln, Rachael; Tye, Spencer J.; Sheppard, Wayne F. A.; Sohal, Bindi; Pike, Andrew; Dominguez, Maria; Atack, John R.; Castro, Jose L. Journal of Medicinal Chemistry, 2006 , vol. 49, # 4 p. 1235 - 1238
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Route3
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7439-89-6 -
In-stock
350-46-9
- ~57%
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In-stock
701-45-1
References
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Riedel-de Haen AG Patent: US4446075 A1, 1984 ;
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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-H412
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Precautionary Statements : P264-P270-P273-P330-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.14
- LogP 2.4964
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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