Lot numbers can be found on the outside label of a product:
1-Methyl-4-nitro-2-(trifluoromethyl)benzene
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CAS No. 89976-12-5
- Cat. No. CS-W004780
- Purity≥97%
- MDL No.MFCD01631684
*For research and further manufacturing use only, not for direct human use.
Structure of 89976-12-5
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General Information
- CAS No. 89976-12-5
- Cat. No. CS-W004780
- Purity ≥97%
- MDL No. MFCD01631684
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆F₃NO₂
- Molecular Weight 205.13
- Synonym(s) benzene, 1-methyl-4-nitro-2-(trifluoromethyl)-
- SMILES FC(F)(F)C1=CC([N+]([O-])=O)=CC=C1C
Description
1-Methyl-4-nitro-2-(trifluoromethyl)benzene features a trifluoromethyl group flanking a nitro-substituted aromatic ring, delivering enhanced electron-withdrawal and metabolic stability. This combination enables direct incorporation into C–H functionalization cascades and transition-metal-catalyzed cross-coupling reactions under standard conditions. The methyl group provides a convenient handle for further derivatization, while the molecule exhibits excellent bench stability and solubility in common organic solvents.
Application
1-Methyl-4-nitro-2-(trifluoromethyl)benzene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient construction of substituted aromatic scaffolds. Its trifluoromethyl group enhances metabolic stability and lipophilicity, while the nitro and methyl functionalities provide orthogonal handles for sequential functionalization. The compound exhibits excellent bench stability and facilitates diverse transformations including reduction, coupling reactions, and electrophilic substitution, making it valuable for rapid lead optimization and process-scale applications.
Synthesis
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References
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EP1840122 A1, ; Page/Page column 12-13 ;
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Route2
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823-96-1 -
In-stock
777-37-7 - ~77%
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In-stock
89976-12-5
References
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Gray; Andrews; Hook; Kitteringham; Voyle Tetrahedron Letters, 2000 , vol. 41, # 32 p. 6237 - 6240
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Route3
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823-96-1
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367-67-9 - ~77%
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In-stock
89976-12-5
References
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Gray; Andrews; Hook; Kitteringham; Voyle Tetrahedron Letters, 2000 , vol. 41, # 32 p. 6237 - 6240
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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 2.92202
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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