Lot numbers can be found on the outside label of a product:
Benzoic acid, 3-bromo-2-chloro-, methyl ester
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CAS No. 871224-19-0
- Cat. No. CS-0031442
- Purity≥95%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 871224-19-0
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General Information
- CAS No. 871224-19-0
- Cat. No. CS-0031442
- Purity ≥95%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrClO₂
- Molecular Weight 249.49
- Synonym(s) Benzoic acid, 3-bromo-2-chloro-, methyl ester
- SMILES O=C(C1=CC=CC(Br)=C1Cl)OC
Description
Methyl 3-bromo-2-chlorobenzoate is a bifunctional aryl halide featuring strategically positioned bromo and chloro substituents on a methyl benzoate scaffold. This configuration enables selective cross-coupling reactions in synthetic organic chemistry, particularly in palladium-catalyzed transformations where divergent reactivity between the two halogens can be exploited. The ester group enhances solubility in common organic solvents while maintaining stability under standard reaction conditions.
Application
Methyl 3-bromo-2-chlorobenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen functionality. The bromo group facilitates efficient Suzuki, Stille, or Negishi couplings, while the chloro substituent offers enhanced stability under reaction conditions. Its methyl ester group provides compatibility with standard hydrolysis and derivatization protocols. The compound exhibits excellent bench stability and ease of purification, making it well-suited for multi-step synthesis and API intermediate development.
Synthesis
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Route1
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In-stock
56961-27-4 -
74-88-4 - ~79%
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In-stock
871224-19-0
References
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Astellas Pharma Inc. Patent: EP1752452 A1, 2007 ; Location in patent: Page/Page column 29 ; EP 1752452 A1
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Route2
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In-stock
120100-15-4 - ~%
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In-stock
871224-19-0
References
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MERCK SHARP and DOHME CORP.; TANG, Haifeng; PIO, Barbara; TEUMELSAN, Nardos; PASTERNAK, Alexander; DEJESUS, Reynalda Patent: WO2013/62892 A1, 2013 ; Location in patent: Page/Page column 52 ;
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Route3
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In-stock
53553-14-3 - ~%
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In-stock
871224-19-0
References
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MERCK SHARP and DOHME CORP.; TANG, Haifeng; PIO, Barbara; TEUMELSAN, Nardos; PASTERNAK, Alexander; DEJESUS, Reynalda Patent: WO2013/62892 A1, 2013 ;
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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 26.3
- LogP 2.8891
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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