Lot numbers can be found on the outside label of a product:
Methyl 2-methyl-3-(trifluoromethyl)benzoate
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CAS No. 346603-63-2
- Cat. No. CS-0153517
- Purity≥97%
- MDL No.MFCD14698066
*For research and further manufacturing use only, not for direct human use.
Structure of 346603-63-2
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General Information
- CAS No. 346603-63-2
- Cat. No. CS-0153517
- Purity ≥97%
- MDL No. MFCD14698066
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉F₃O₂
- Molecular Weight 218.17
- Synonym(s) Benzoic acid, 2-methyl-3-(trifluoromethyl)-, methyl ester
- SMILES CC1=C(C=CC=C1C(F)(F)F)C(=O)OC
Description
Methyl 2-methyl-3-(trifluoromethyl)benzoate features a trifluoromethyl group that imparts enhanced electron-withdrawal and metabolic stability, while the methyl ester enables straightforward derivatization. This aromatic carboxylate integrates readily into synthetic routes requiring sterically accessible, electron-deficient benzoyl equivalents under standard conditions.
Application
Methyl 2-methyl-3-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry and synthetic organic research. Its trifluoromethyl group imparts enhanced metabolic stability and lipophilicity, while the methyl ester enables straightforward derivatization via hydrolysis or nucleophilic substitution. The ortho-methyl and meta-trifluoromethyl substituents provide steric and electronic modulation, facilitating downstream functionalization in heterocycle synthesis and transition-metal-catalyzed coupling reactions.
Synthesis
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Route1
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67-56-1 -
In-stock
62089-35-4 - ~91%
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In-stock
346603-63-2
References
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Berthel, Steven Joseph; Kester, Robert Francis; Orzechowski, Lucja Patent: US2012/283271 A1, 2012 ; Location in patent: Page/Page column 10 ; US 20120283271 A1
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References
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Kuroki, Yoshiaki; Ueno, Hitoshi; Katsube, Tetsushi; Kawaguchi, Tetsuo; Okanari, Eiji; Ikuta, Takashi Patent: US2003/216571 A1, 2003 ; Location in patent: Page/Page column 62-63 ;
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Route3
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In-stock
62089-35-4
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74-88-4
- ~%
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In-stock
346603-63-2
References
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Ruchelman, Alexander L.; Man, Hon-Wah; Zhang, Weihong; Chen, Roger; Capone, Lori; Kang, Jian; Parton, Anastasia; Corral, Laura; Schafer, Peter H.; Babusis, Darius; Moghaddam, Mehran F.; Tang, Yang; Shirley, Michael A.; Muller, George W. Bioorganic and Medicinal Chemistry Letters, 2013 , vol. 23, # 1 p. 360 - 365
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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 : H227-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 26.3
- LogP 2.80042
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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