Lot numbers can be found on the outside label of a product:
Methyl 3-fluoro-4-methylbenzoate
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CAS No. 87808-48-8
- Cat. No. CS-W022829
- Purity≥98%
- MDL No.MFCD06203786
*For research and further manufacturing use only, not for direct human use.
Structure of 87808-48-8
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General Information
- CAS No. 87808-48-8
- Cat. No. CS-W022829
- Purity ≥98%
- MDL No. MFCD06203786
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉FO₂
- Molecular Weight 168.17
- Synonym(s) Methyl 3-fluoro-4-methybenzoate
- SMILES O=C(OC)C1=CC=C(C)C(F)=C1
Description
Methyl 3-fluoro-4-methylbenzoate features a fluorine atom at the meta position and a methyl group at the para position relative to the ester, creating a uniquely electron-deficient aromatic ring. This combination enhances reactivity in electrophilic substitution and improves solubility in polar organic solvents. The compound serves as a key building block in pharmaceutical synthesis, particularly for bioactive heterocycles requiring halogenated aromatic scaffolds.
Application
Methyl 3-fluoro-4-methylbenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling efficient access to substituted benzene scaffolds. The ortho-fluoro and methyl groups provide orthogonal reactivity for subsequent functionalization via palladium-catalyzed cross-coupling or electrophilic substitution. Its bench-stable nature and compatibility with standard purification methods make it well-suited for multi-step synthesis and process development workflows.
Synthesis
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Route1
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67-56-1 -
In-stock
350-28-7 - ~97%
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In-stock
87808-48-8
References
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Jiang, Xinglong; Lee, George T.; Prasad, Kapa; Repic, Oljan Organic Process Research and Development, 2008 , vol. 12, # 6 p. 1137 - 1141
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Route2
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In-stock
350-28-7
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77-78-1
- ~84%
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In-stock
87808-48-8
References
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Cheung, Adrian Wai-Hing; Guertin, Kevin Richard; Haynes, Nancy-Ellen; Mertz, Eric; Qi, Lida; Qian, Yimin; Scott, Nathan Robert Patent: US2012/258982 A1, 2012 ; Location in patent: Page/Page column 53 ; US 20120258982 A1
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Route3
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67-56-1
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59189-97-8
- ~78%
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In-stock
87808-48-8
References
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Ferring B.V. Patent: EP1512687 A1, 2005 ; Location in patent: Page/Page column 11 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS02,GHS07
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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 : H226-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 26.3
- LogP 1.92072
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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