Lot numbers can be found on the outside label of a product:
3-Methyl-4-(trifluoromethoxy)aniline
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CAS No. 183945-52-0
- Cat. No. CS-0042400
- Purity≥98%
- MDL No.MFCD18399693
*For research and further manufacturing use only, not for direct human use.
Structure of 183945-52-0
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General Information
- CAS No. 183945-52-0
- Cat. No. CS-0042400
- Purity ≥98%
- MDL No. MFCD18399693
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₈F₃NO
- Molecular Weight 191.15
- Synonym(s) 2-Methyl-4-aMino-1-trifluoroMethoxy-benzene
- SMILES NC1=CC=C(OC(F)(F)F)C(C)=C1
Description
3-Methyl-4-(trifluoromethoxy)aniline features a trifluoromethoxy group that enhances electron-withdrawal and metabolic stability, while the methyl substituent provides steric modulation. This combination imparts improved solubility and handling robustness under standard conditions, enabling efficient incorporation into pharmaceutical intermediates and functional materials.
Application
3-Methyl-4-(trifluoromethoxy)aniline serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling the construction of heterocyclic scaffolds via standard coupling and cyclization protocols. Its trifluoromethoxy group confers enhanced metabolic stability and lipophilicity, while the aniline functionality facilitates facile derivatization through electrophilic substitution and amide formation. The compound exhibits good bench stability and is compatible with common purification methods, making it a practical choice for iterative synthetic campaigns.
Synthesis
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Route1
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7783-56-4 -
183945-50-8
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In-stock
183945-52-0
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183945-51-9
References
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Roussel Uclaf Patent: US5240960 A1, 1993 ;
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Route2
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183945-51-9
- ~%
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In-stock
183945-52-0
References
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Kuo, Elizabeth A.; Hambleton, Philip T.; Kay, David P.; Evans, Phillip L.; Matharu, Saroop S.; Little, Edward; McDowall, Neil; Jones, C. Beth; Hedgecock, Charles J. R.; Yea, Christopher M.; Chan, A. W. Edith; Hairsine, Peter W.; Ager, Ian R.; Tully, W. Roger; Williamson, Richard A.; Westwood, Robert Journal of Medicinal Chemistry, 1996 , vol. 39, # 23 p. 4608 - 4621
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Route3
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In-stock
99-53-6 - ~%
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In-stock
183945-52-0
References
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Kuo, Elizabeth A.; Hambleton, Philip T.; Kay, David P.; Evans, Phillip L.; Matharu, Saroop S.; Little, Edward; McDowall, Neil; Jones, C. Beth; Hedgecock, Charles J. R.; Yea, Christopher M.; Chan, A. W. Edith; Hairsine, Peter W.; Ager, Ian R.; Tully, W. Roger; Williamson, Richard A.; Westwood, Robert Journal of Medicinal Chemistry, 1996 , vol. 39, # 23 p. 4608 - 4621
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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 35.25
- LogP 2.47582
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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