Lot numbers can be found on the outside label of a product:
Methyl 4-fluoro-3-methylbenzoate
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CAS No. 180636-50-4
- Cat. No. CS-W003270
- Purity≥98%
- MDL No.MFCD06203783
*For research and further manufacturing use only, not for direct human use.
Structure of 180636-50-4
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General Information
- CAS No. 180636-50-4
- Cat. No. CS-W003270
- Purity ≥98%
- MDL No. MFCD06203783
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉FO₂
- Molecular Weight 168.17
- Synonym(s) 4-Fluoro-3-methylbenzoic acid methyl ester
- SMILES COC(=O)c1ccc(c(c1)C)F
Description
Methyl 4-fluoro-3-methylbenzoate is a fluorinated aromatic ester featuring a methyl group at the meta position and a fluoro substituent at the para position relative to the ester. This electron-deficient aryl scaffold enables efficient coupling in cross-coupling reactions, particularly under palladium catalysis. The compound exhibits excellent stability under standard bench conditions and demonstrates favorable solubility in common organic solvents, facilitating its use in synthetic workflows requiring precise functional group placement.
Application
Methyl 4-fluoro-3-methylbenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling efficient access to substituted benzene scaffolds. Its ortho-methyl and para-fluoro substituents provide distinct sites for electrophilic substitution and cross-coupling reactions. The ester functionality facilitates downstream transformations including hydrolysis, reduction, or nucleophilic acyl substitution. Bench-stable and readily purified by chromatography, it functions effectively in standard coupling protocols and heterocycle synthesis.
Synthesis
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Route1
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In-stock
148547-19-7 - ~82%
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In-stock
180636-50-4
References
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Massachusetts Institute of Technology Patent: US2011/15401 A1, 2011 ; Location in patent: Page/Page column 17 ;
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Route2
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67-56-1 -
In-stock
403-15-6 - ~83%
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In-stock
180636-50-4
References
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Bolin, David Robert; Hayden, Stuart; Qian, Yimin; Thakkar, Kshitij Chhabilbhai Patent: US2011/136792 A1, 2011 ; Location in patent: Page/Page column 18 ;
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Route3
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In-stock
403-15-6
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74-88-4
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In-stock
180636-50-4
References
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WO2006/24834 A1, ; Page/Page column 90 ; WO 2006/024834 A1
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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 26.3
- LogP 1.92072
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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