Lot numbers can be found on the outside label of a product:
1-Methoxy-3-(trifluoromethyl)benzene
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CAS No. 454-90-0
- Cat. No. CS-0085462
- Purity≥98%
- MDL No.MFCD00000385
*For research and further manufacturing use only, not for direct human use.
Structure of 454-90-0
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General Information
- CAS No. 454-90-0
- Cat. No. CS-0085462
- Purity ≥98%
- MDL No. MFCD00000385
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₇F₃O
- Molecular Weight 176.14
- Synonym(s) 3-(Trifluoromethyl)anisole
- SMILES FC(C1=CC(OC)=CC=C1)(F)F
Description
1-Methoxy-3-(trifluoromethyl)benzene features a strategically positioned trifluoromethyl group and methoxy substituent on a benzene ring, delivering enhanced electron-withdrawing character and improved solubility in organic media. This combination enables efficient incorporation into pharmaceutical intermediates and functional materials, particularly where halogen-free fluorinated aromatics are required.
Application
1-Methoxy-3-(trifluoromethyl)benzene serves as a valuable building block in medicinal chemistry and materials science, offering enhanced metabolic stability and lipophilicity due to the trifluoromethyl group. Its ortho-substituted aryl ether functionality enables facile palladium-catalyzed cross-coupling reactions, including Suzuki-Miyaura and Stille couplings, with excellent functional group tolerance. The compound exhibits good bench stability and is readily purified by standard chromatographic methods, facilitating integration into multi-step synthetic sequences for API and advanced intermediate synthesis.
Synthesis
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Route1
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In-stock
1027513-99-0 - ~86%
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In-stock
454-90-0
References
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Mizuta, Satoshi; Stenhagen, Ida S.R.; O'Duill, Miriam; Wolstenhulme, Jamie; Kirjavainen, Anna K.; Forsback, Sarita J.; Tredwell, Matthew; Sandford, Graham; Moore, Peter R.; Huiban, Mickael; Luthra, Sajinder K.; Passchier, Jan; Solin, Olof; Gouverneur, Veronique Organic Letters, 2013 , vol. 15, # 11 p. 2648 - 2651
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Route2
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98-46-4 -
124-41-4
- ~87%
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In-stock
454-90-0
References
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Zilberman, Joseph Organic Process Research and Development, 2003 , vol. 7, # 3 p. 303 - 305
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Route3
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In-stock
401-81-0 -
124-41-4
- ~95%
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In-stock
454-90-0
References
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Kunz, Klaus; Scholz, Ulrich; Gaertzen, Oliver; Ganzer, Dirk; Wesener, Joachim Patent: US2004/192664 A1, 2004 ; Location in patent: Page/Page column 6 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS02
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Signal Word : Danger
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UN#: 1993
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Class : 3
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Packing Group : Ⅲ
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Hazard Statements : H225-H315-H319-H335
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Precautionary Statements : P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
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Quality Control
Computational Chemistry Data
- TPSA 9.23
- LogP 2.714
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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