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Dimethyl 2-bromoisophthalate
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CAS No. 39622-80-5
- Cat. No. CS-0038045
- Purity≥97%
- MDL No.MFCD17169956
*For research and further manufacturing use only, not for direct human use.
Structure of 39622-80-5
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General Information
- CAS No. 39622-80-5
- Cat. No. CS-0038045
- Purity ≥97%
- MDL No. MFCD17169956
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉BrO₄
- Molecular Weight 273.08
- Synonym(s) 2-Bromoisophthalic acid dimethyl ester
- SMILES COC(=O)C1=C(C(=CC=C1)C(=O)OC)Br
Description
Dimethyl 2-bromoisophthalate features a brominated aromatic core flanked by ester groups, enabling direct functionalization in cross-coupling reactions. The para-positioned bromine serves as a reliable coupling handle, while the methyl esters remain stable under standard conditions. This compound integrates readily into synthetic sequences requiring dual activation sites, particularly in the construction of complex heterocycles and functionalized arenes.
Application
Dimethyl 2-bromoisophthalate serves as a versatile diester building block for the synthesis of functionalized aromatic scaffolds. Its bromine substituent enables palladium-catalyzed cross-coupling reactions, facilitating the construction of biaryl and heteroaryl systems. The molecule exhibits excellent bench stability, ease of purification, and compatibility with standard synthetic workflows, making it a reliable reagent for medicinal chemistry and materials science applications.
Synthesis
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Route1
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67-56-1 -
In-stock
22433-91-6 - ~95%
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In-stock
39622-80-5
References
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ANACOR PHARMACEUTICALS, INC.; ZHOU, Huchen; DING, Dazhong; ZHOU, Yasheen; ZHANG, Yong-Kang; PLATTNER, Jacob J. Patent: WO2011/22337 A1, 2011 ; Location in patent: Page/Page column 66 ;
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Route2
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In-stock
576-22-7 - ~%
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In-stock
39622-80-5
References
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Dahl, Bart J.; Branchaud, Bruce P. Organic Letters, 2006 , vol. 8, # 25 p. 5841 - 5844
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Route3
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67-56-1
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151603-30-4
- ~%
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In-stock
39622-80-5
References
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Ye, Long; Ding, Dazhong; Feng, Yiqing; Xie, Dongsheng; Wu, Puhua; Guo, Hui; Meng, Qingqing; Zhou, Huchen Tetrahedron, 2009 , vol. 65, # 42 p. 8738 - 8744
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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 52.6
- LogP 2.0223
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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