Lot numbers can be found on the outside label of a product:
Methyl 4-hydroxy-3-methylbenzoate
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CAS No. 42113-13-3
- Cat. No. CS-W005275
- Purity≥97%
- MDL No.MFCD06203848
*For research and further manufacturing use only, not for direct human use.
Structure of 42113-13-3
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General Information
- CAS No. 42113-13-3
- Cat. No. CS-W005275
- Purity ≥97%
- MDL No. MFCD06203848
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₁₀O₃
- Molecular Weight 166.17
- Synonym(s) benzoic acid, 4-hydroxy-3-methyl-, methyl ester
- SMILES O=C(OC)C1=CC=C(O)C(C)=C1
Description
Methyl 4-hydroxy-3-methylbenzoate is a bench-stable, moisture-tolerant aromatic ester featuring a phenolic hydroxyl group ortho to the ester functionality. This electron-rich scaffold integrates readily into synthetic sequences requiring regioselective derivatization or as a building block in bioactive molecule design.
Application
Methyl 4-hydroxy-3-methylbenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted phenolic scaffolds. Its ortho-methyl and para-hydroxyl groups provide orthogonal reactivity for selective derivatization, while the ester functionality facilitates coupling reactions and further functionalization. Bench-stable and readily purified by crystallization, it functions effectively in standard medicinal chemistry workflows and heterocycle synthesis.
Synthesis
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Route1
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67-56-1 -
In-stock
499-76-3 - ~99%
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In-stock
42113-13-3
References
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Eli Lilly and Company Patent Divison Patent: US2006/135484 A1, 2006 ; Location in patent: Page/Page column 59 ;
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Route2
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In-stock
18595-14-7 - ~43%
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In-stock
42113-13-3
References
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FERRING B.V. Patent: WO2006/21213 A2, 2006 ; Location in patent: Page/Page column 55 ; WO 2006/021213 A2
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Route3
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In-stock
499-76-3
- ~86%
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In-stock
42113-13-3
References
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PFIZER LIMITED; PFIZER INC. Patent: WO2005/82866 A2, 2005 ; Location in patent: Page/Page column 64-65 ; WO 2005/082866 A2
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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 46.53
- LogP 1.48722
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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