Lot numbers can be found on the outside label of a product:
Methyl 3-acetylbenzoate
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CAS No. 21860-07-1
- Cat. No. CS-0044352
- Purity≥95%
- MDL No.MFCD09475799
*For research and further manufacturing use only, not for direct human use.
Structure of 21860-07-1
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General Information
- CAS No. 21860-07-1
- Cat. No. CS-0044352
- Purity ≥95%
- MDL No. MFCD09475799
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₀O₃
- Molecular Weight 178.18
- Synonym(s) 3-Acetyl-benzoic acid methyl ester
- SMILES O=C(OC)C1=CC=CC(C(C)=O)=C1
Description
Methyl 3-acetylbenzoate features a benzene ring bearing both ester and acetyl substituents in close proximity, enabling efficient integration into complex molecular architectures. This ortho-substituted derivative exhibits enhanced reactivity in electrophilic substitution and serves as a key intermediate for pharmaceuticals and specialty polymers.
Application
Methyl 3-acetylbenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzimidazoles and other heterocyclic scaffolds via standard condensation protocols. Its dual functionality—ester and ketone groups—supports sequential transformations with high regiocontrol. The compound exhibits excellent bench stability, facilitates straightforward purification by recrystallization or column chromatography, and demonstrates broad compatibility with common coupling and reduction reactions in medicinal chemistry workflows.
Synthesis
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Route1
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7664-93-9 -
77123-59-2 - ~76%
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In-stock
21860-07-1
References
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PFIZER PRODUCTS INC. Patent: WO2008/65508 A1, 2008 ; Location in patent: Page/Page column 37-38 ;
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Route2
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In-stock
586-42-5 -
18107-18-1
- ~99%
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In-stock
21860-07-1
References
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BAYER INTELLECTUAL PROPERTY GMBH; Vakalopoulos, Alexandros; Meibom, Daniel; Nell, Peter; Sussmeier, Frank; Albrecht-Kupper, Barbara; Zimmermann, Katja; Keldenich, Joerg; Schneider, Dirk; Krenz, Ursula Patent: US2013/210795 A1, 2013 ; Location in patent: Paragraph 0510-0513 ;
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Route3
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67-56-1
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201230-82-2
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138313-22-1
- ~76%
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In-stock
21860-07-1
References
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Gerlach, Uwe; Wollmann, Theo Tetrahedron Letters, 1992 , vol. 33, # 38 p. 5499 - 5502
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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 43.37
- LogP 1.6758
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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