Lot numbers can be found on the outside label of a product:
1-Iodo-4-nitro-2-(trifluoromethyl)benzene
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CAS No. 400-75-9
- Cat. No. CS-0060326
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 400-75-9
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General Information
- CAS No. 400-75-9
- Cat. No. CS-0060326
- Purity ≥98%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₃F₃INO₂
- Molecular Weight 317.00
- Synonym(s) 1-iodo-4-nitro-2-trifluoromethylbenzene
- SMILES C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)I
Description
1-Iodo-4-nitro-2-(trifluoromethyl)benzene features a trifluoromethyl group and a nitro substituent positioned ortho to the iodine handle, creating a highly electron-deficient aromatic scaffold. This combination enables efficient palladium-catalyzed cross-coupling reactions under standard conditions, with the iodo moiety serving as a reactive anchor for C–C bond formation. The molecule exhibits bench-stable handling characteristics and moisture tolerance, facilitating integration into multi-step synthetic sequences for advanced pharmaceutical intermediates and functional materials.
Application
1-Iodo-4-nitro-2-(trifluoromethyl)benzene serves as a versatile building block in cross-coupling reactions, enabling efficient construction of biaryl architectures under palladium catalysis. The iodide group facilitates reliable C–C bond formation, while the nitro and trifluoromethyl functionalities provide strong electron-withdrawing character and orthogonal reactivity for downstream functionalization. Its bench-stable nature and compatibility with standard reaction conditions make it well-suited for medicinal chemistry and materials synthesis workflows.
Synthesis
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Route1
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121-01-7 - ~91%
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In-stock
400-75-9
References
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The State of Oregon, acting by and through The Oregon State Board of Higher Education, acting for and on behalf of The Oregon Health Sciences University; The University of Oregon; The Regents of the University of California Patent: US5514680 A1, 1996 ; US 5514680 A
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Route2
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In-stock
344-62-7 - ~%
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In-stock
400-75-9
References
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Pettit; Tatlow Journal of the Chemical Society, 1951 , p. 3459,3463 Journal of the Chemical Society, 1954 , p. 1071,1074
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Route3
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395-68-6 - ~%
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In-stock
400-75-9
References
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Pettit; Tatlow Journal of the Chemical Society, 1951 , p. 3459,3463 Journal of the Chemical Society, 1954 , p. 1071,1074
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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-H312-H315-H319-H332-H335
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Precautionary Statements : P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.14
- LogP 3.2182
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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