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4-Bromo-1-iodo-2-nitrobenzene
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CAS No. 112671-42-8
- Cat. No. CS-W009088
- Purity≥98%
- MDL No.MFCD11505492
*For research and further manufacturing use only, not for direct human use.
Structure of 112671-42-8
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General Information
- CAS No. 112671-42-8
- Cat. No. CS-W009088
- Purity ≥98%
- MDL No. MFCD11505492
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₃BrINO₂
- Molecular Weight 327.90
- Synonym(s) 4-broMo-2-nitroiodobenzene
- SMILES O=[N+](C1=CC(Br)=CC=C1I)[O-]
Description
4-Bromo-1-iodo-2-nitrobenzene features a trifunctional aryl scaffold with complementary halogen handles enabling sequential cross-coupling. The electron-deficient ring facilitates palladium-catalyzed transformations, while the para-bromo and ortho-iodo positions offer orthogonal reactivity for modular synthesis. This compound serves as a key intermediate in constructing complex heterocycles and bioactive molecules under standard conditions.
Application
4-Bromo-1-iodo-2-nitrobenzene serves as a versatile dihalogenated aromatic building block for palladium-catalyzed cross-coupling reactions. The bromo and iodo substituents enable sequential functionalization, with the iodo group exhibiting higher reactivity in standard Suzuki, Stille, and Negishi couplings. The nitro group provides a robust electron-withdrawing handle for subsequent transformations, including reduction to aniline derivatives or direct substitution under specific conditions. Bench-stable and readily purified by flash chromatography, it facilitates efficient access to complex substituted arenes and heterocyclic scaffolds in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
875-51-4 - ~85%
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In-stock
112671-42-8
References
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Heterocycles, , vol. 79, # C p. 805 - 820
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Route2
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88-74-4 - ~%
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In-stock
112671-42-8
References
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Tetrahedron, , vol. 69, # 45 p. 9481 - 9493
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Route3
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In-stock
881-50-5 - ~%
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In-stock
112671-42-8
References
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Chemical & Pharmaceutical Bulletin, , vol. 35, # 5 p. 1823 - 1828
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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 43.14
- LogP 2.9619
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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