Lot numbers can be found on the outside label of a product:
1-Methyl-2-nitro-4-(trifluoromethyl)benzene
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CAS No. 65754-26-9
- Cat. No. CS-W021351
- Purity≥98%
- MDL No.MFCD00272402
*For research and further manufacturing use only, not for direct human use.
Structure of 65754-26-9
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General Information
- CAS No. 65754-26-9
- Cat. No. CS-W021351
- Purity ≥98%
- MDL No. MFCD00272402
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆F₃NO₂
- Molecular Weight 205.13
- Synonym(s) benzene, 1-methyl-2-nitro-4-(trifluoromethyl)-
- SMILES [N+](=O)([O-])C1=C(C=CC(=C1)C(F)(F)F)C
Description
1-Methyl-2-nitro-4-(trifluoromethyl)benzene features a trifluoromethyl group that imparts strong electron-withdrawal and enhanced metabolic stability, while the nitro substituent enables direct functionalization in cross-coupling reactions. This bench-stable aromatic scaffold integrates readily into complex molecular architectures requiring high polarity and controlled reactivity.
Application
1-Methyl-2-nitro-4-(trifluoromethyl)benzene serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted aromatic systems. Its electron-deficient aryl core facilitates electrophilic substitution and transition-metal-catalyzed coupling reactions. The nitro group allows for selective reduction to an amine, while the trifluoromethyl moiety enhances metabolic stability and modulates electronic properties—key attributes in medicinal chemistry scaffolds. Bench-stable and readily purified by recrystallization or chromatography, it functions effectively in multi-step syntheses requiring orthogonal functional group handling.
Synthesis
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Route1
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In-stock
6140-17-6 - ~98%
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In-stock
65754-26-9
References
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Kyorin Pharmaceutical Co., Ltd. Patent: US6562839 B1, 2003 ; US 6562839 B1
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Route2
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In-stock
6140-17-6
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7664-93-9 - ~%
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In-stock
65754-26-9
References
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US5206257 A1, ;
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Route3
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1448038-13-8
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In-stock
81290-20-2 - ~55%
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In-stock
65754-26-9
References
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Hafner, Andreas; Braese, Stefan Advanced Synthesis and Catalysis, 2013 , vol. 355, # 5 p. 996 - 1000
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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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