Lot numbers can be found on the outside label of a product:
3-Bromo-4-(methoxycarbonyl)benzoic acid
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CAS No. 264272-63-1
- Cat. No. CS-0214954
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 264272-63-1
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General Information
- CAS No. 264272-63-1
- Cat. No. CS-0214954
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₇BrO₄
- Molecular Weight 259.05
- Synonym(s) 2-bromo-1,4-benzenedicarboxylic acid,1-methyl ester
- SMILES COC(=O)C1=C(C=C(C=C1)C(=O)O)Br
Description
3-Bromo-4-(methoxycarbonyl)benzoic acid features a bromine substituent at the 3-position and a methoxycarbonyl group at the 4-position, enabling direct functionalization in cross-coupling reactions. This electron-deficient aryl halide integrates readily into complex molecular architectures under standard conditions.
Application
3-Bromo-4-(methoxycarbonyl)benzoic acid serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzimidazoles, biaryls, and heterocyclic scaffolds via Pd-catalyzed cross-coupling reactions. Its bromo group facilitates reliable coupling under standard conditions, while the methoxycarbonyl and carboxylic acid functionalities offer orthogonal handles for further derivatization or cyclization. The compound exhibits good bench stability and is readily purified by recrystallization, supporting scalable synthesis workflows.
Synthesis
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Route1
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In-stock
60728-41-8 - ~93%
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In-stock
264272-63-1
References
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PROUS INSTITUTE FOR BIOMEDICAL RESEARCH, S.A.; PROUS, Josep R.; SERRADELL, Neus; MUÑOZ, Rosa; FLORES, Ramón; GARCÍA-DELGADO, Noemí Patent: WO2013/45495 A1, 2013 ; Location in patent: Page/Page column 34 ;
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Route2
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In-stock
18643-86-2 - ~23%
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In-stock
264272-63-1
References
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Hoffmann-La Roche Inc. Patent: US6331640 B1, 2001 ;
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Route3
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1403326-85-1 - ~%
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In-stock
264272-63-1
References
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Furmick, Julie K.; Kaneko, Ichiro; Walsh, Angela N.; Yang, Joanna; Bhogal, Jaskaran S.; Gray, Geoffrey M.; Baso, Juan C.; Browder, Drew O.; Prentice, Jessica L.S.; Montano, Luis A.; Huynh, Chanh C.; Marcus, Lisa M.; Tsosie, Dorian G.; Kwon, Jungeun S.; Quezada, Alexis; Reyes, Nicole M.; Lemming, Brittney; Saini, Puneet; vanderVaart, Arjan; Groy, Thomas L.; Marshall, Pamela A.; Jurutka, Peter W.; Wagner, Carl E. ChemMedChem, 2012 , vol. 7, # 9 p. 1551 - 1566
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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 63.6
- LogP 1.9339
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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