Lot numbers can be found on the outside label of a product:
Methyl 2-(3-bromophenyl)-2-oxoacetate
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CAS No. 81316-36-1
- Cat. No. CS-0150928
- Purity≥98%
- MDL No.MFCD11973930
*For research and further manufacturing use only, not for direct human use.
Structure of 81316-36-1
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General Information
- CAS No. 81316-36-1
- Cat. No. CS-0150928
- Purity ≥98%
- MDL No. MFCD11973930
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₇BrO₃
- Molecular Weight 243.05
- Synonym(s) methyl 3-bromobenzoylformate
- SMILES COC(=O)C(=O)C1=CC(=CC=C1)Br
Description
Methyl 2-(3-bromophenyl)-2-oxoacetate features a brominated aromatic ring coupled to a β-keto ester motif, enabling direct participation in palladium-catalyzed cross-coupling reactions. The electron-deficient aryl halide and enolizable carbonyl group facilitate efficient C–C bond formation under mild conditions. This compound serves as a key intermediate for synthesizing substituted benzophenones and heterocyclic architectures.
Application
Methyl 2-(3-bromophenyl)-2-oxoacetate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzoyl derivatives and heterocyclic scaffolds. Its brominated aryl moiety facilitates palladium-catalyzed cross-coupling reactions, while the α-keto ester functionality supports nucleophilic additions and condensation processes. The compound exhibits good bench stability and is compatible with standard purification protocols, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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In-stock
7194-78-7 -
74-88-4 - ~%
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In-stock
81316-36-1
References
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MERCK and CO., INC. Patent: WO2005/97136 A1, 2005 ; Location in patent: Page/Page column 28-29 ; WO 2005/097136 A1
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Route2
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In-stock
860771-95-5 - ~76%
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In-stock
81316-36-1
References
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Bocknack, Brian M.; Wang, Long-Cheng; Hughes, Freddie W.; Krische, Michael J. Tetrahedron, 2005 , vol. 61, # 26 p. 6266 - 6275
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Route3
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264882-03-3
- ~74%
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In-stock
81316-36-1
References
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Guo, Zhenqiu; Huang, Haoxi; Fu, Qingquan; Hu, Wenhao Synlett, 2006 , # 15 p. 2486 - 2488
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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-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.37
- LogP 1.8048
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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