Lot numbers can be found on the outside label of a product:
Methyl 2-acetylbenzoate
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CAS No. 1077-79-8
- Cat. No. CS-0037022
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 1077-79-8
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General Information
- CAS No. 1077-79-8
- Cat. No. CS-0037022
- Purity ≥97%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₀O₃
- Molecular Weight 178.19
- Synonym(s) NSC406726
- SMILES CC(=O)C1=C(C=CC=C1)C(=O)OC
Description
Methyl 2-acetylbenzoate features a fused benzene ring bearing both ester and ketone functionalities, enabling diverse reactivity in synthetic transformations. This ortho-substituted aromatic ester exhibits enhanced stability under standard conditions and facilitates efficient coupling reactions in complex molecule assembly.
Application
Methyl 2-acetylbenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient construction of substituted benzimidazoles and other heterocyclic scaffolds. Its ortho-acetyl functionality facilitates intramolecular cyclizations, while the ester group offers compatibility with standard functional group transformations. The compound exhibits good bench stability and is readily purified by recrystallization or column chromatography, making it suitable for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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In-stock
577-56-0 -
18107-18-1 - ~94%
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In-stock
1077-79-8
References
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SUZUKI, Nobuyasu; Nihei, Yukio; Ichinose, Hidehiro; Tanaka, Hideyuki; Yasa, Noriko; Hatanaka, Toshihiro; Masuzawa, Yoko; Nakanishi, Eiji; Kondo, Nobuo Patent: US2007/105899 A1, 2007 ; Location in patent: Page/Page column 75-76 ;
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Route2
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In-stock
577-56-0
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77-78-1
- ~75%
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In-stock
1077-79-8
References
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Greszler, Stephen N.; Johnson, Jeffrey S. Angewandte Chemie, International Edition, 2009 , vol. 48, # 20 p. 3689 - 3691
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Route3
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In-stock
577-56-0
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74-88-4
- ~%
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In-stock
1077-79-8
References
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ONO PHARMACEUTICAL CO., LTD. Patent: US2012/94944 A1, 2012 ; Location in patent: Page/Page column 20 ;
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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
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Precautionary Statements : P261-P302+P352
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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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