Lot numbers can be found on the outside label of a product:
Methyl 2-chloro-3-oxobutanoate
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CAS No. 4755-81-1
- Cat. No. CS-W018135
- Purity≥95%
- MDL No.MFCD00008757
*For research and further manufacturing use only, not for direct human use.
Structure of 4755-81-1
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General Information
- CAS No. 4755-81-1
- Cat. No. CS-W018135
- Purity ≥95%
- MDL No. MFCD00008757
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₅H₇ClO₃
- Molecular Weight 150.56
- Synonym(s) Methyl 2-chloroacetoacetate
- SMILES O=C(C)C(Cl)C(OC)=O
Description
Methyl 2-chloro-3-oxobutanoate is a reactive acylating agent featuring a chlorinated β-keto ester scaffold. This compound integrates a labile chlorine atom adjacent to a ketone carbonyl, enabling nucleophilic substitution under mild conditions. The methyl ester group enhances solubility in organic solvents and facilitates downstream derivatization. It serves as a key intermediate in the synthesis of heterocycles and functionalized building blocks for medicinal chemistry.
Application
Methyl 2-chloro-3-oxobutanoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized β-keto esters and heterocyclic scaffolds. Its α-chloro ketone functionality facilitates nucleophilic substitution and Claisen-type condensations, while the ester group supports subsequent transformations. The compound exhibits good bench stability and is compatible with common protecting group strategies, making it valuable for modular synthesis of complex intermediates in medicinal chemistry and process development workflows.
Synthesis
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Route1
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In-stock
105-45-3 - ~98%
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In-stock
4755-81-1
References
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Li, Ze; Khaliq, Mansoora; Zhou, Zhigang; Post, Carol Beth; Kuhn, Richard J.; Cushman, Mark Journal of Medicinal Chemistry, 2008 , vol. 51, # 15 p. 4660 - 4671
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References
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Chen, Zizhan; Zhou, Bin; Cai, Huihua; Zhu, Wei; Zou, Xinzhuo Green Chemistry, 2009 , vol. 11, # 2 p. 275 - 278
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Route3
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6134-69-6 - ~%
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In-stock
4755-81-1
References
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Villeras,J. Journal of Organometallic Chemistry, 1972 , vol. 34, p. 209 - 219
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS05
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Signal Word : Danger
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UN#: 1760
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Class : 8
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Packing Group : Ⅲ
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Hazard Statements : H227-H314
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Precautionary Statements : P210-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P370+P378-P403-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.37
- LogP 0.3558
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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