Lot numbers can be found on the outside label of a product:
2-Bromoethyl benzoate
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CAS No. 939-54-8
- Cat. No. CS-0156543
- Purity≥98%
- MDL No.MFCD00059462
*For research and further manufacturing use only, not for direct human use.
Structure of 939-54-8
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General Information
- CAS No. 939-54-8
- Cat. No. CS-0156543
- Purity ≥98%
- MDL No. MFCD00059462
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Benzoic Acid 2-Bromoethyl Ester
- SMILES C1=CC=C(C=C1)C(=O)OCCBr
Description
2-Bromoethyl benzoate serves as a versatile alkylating agent in synthetic organic chemistry, featuring a reactive bromide handle tethered to an ethylene linker and a benzoate ester moiety. This combination enables selective functionalization in complex molecule assembly, particularly in peptide modifications and polymer side-chain derivatization. The compound exhibits stability under standard conditions while maintaining high reactivity toward nucleophiles such as thiols and amines, facilitating efficient conjugation protocols.
Application
2-Bromoethyl benzoate serves as a versatile bifunctional building block in synthetic organic chemistry, enabling efficient installation of both ester and alkyl halide functionalities. It facilitates nucleophilic substitution reactions, particularly in the construction of heterocyclic scaffolds and side-chain functionalization. The bromo group exhibits high reactivity in Pd-catalyzed coupling processes, while the benzoate ester remains stable under standard reaction conditions, offering excellent compatibility with diverse synthetic workflows. Its bench-stable nature and straightforward purification make it a practical choice for medicinal chemistry and process development applications.
Synthesis
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Route1
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In-stock
65-85-0 -
540-51-2 - ~80%
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In-stock
939-54-8
References
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XENOPORT, INC. Patent: WO2005/121069 A1, 2005 ; Location in patent: Page/Page column 43 ;
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Route2
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In-stock
936-51-6 - ~90%
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In-stock
939-54-8
References
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Hai-Xia, Lin; Liang-Heng, Xu; Nai-Ju, Huang Synthetic Communications, 1997 , vol. 27, # 2 p. 303 - 306
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Route3
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In-stock
94-33-7 - ~97%
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In-stock
939-54-8
References
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Wiseman, R. Luke; Johnson, Steven M.; Kelker, Matthew S.; Foss, Ted; Wilson, Ian A.; Kelly, Jeffery W. Journal of the American Chemical Society, 2005 , vol. 127, # 15 p. 5540 - 5551
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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 : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.2383
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 3
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Key Words
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