Lot numbers can be found on the outside label of a product:
Methyl 2-bromo-6-methylbenzoate
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CAS No. 99548-56-8
- Cat. No. CS-W004694
- Purity≥97%
- MDL No.MFCD09260938
*For research and further manufacturing use only, not for direct human use.
Structure of 99548-56-8
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General Information
- CAS No. 99548-56-8
- Cat. No. CS-W004694
- Purity ≥97%
- MDL No. MFCD09260938
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Methyl 6-bromo-o-toluate, 3-Bromo-2-(methoxycarbonyl)toluene
- SMILES BrC1=C(C(=O)OC)C(=CC=C1)C
Description
Methyl 2-bromo-6-methylbenzoate features a bromine atom at the ortho position relative to the ester, paired with a methyl group at the para position on the benzene ring. This electron-deficient aromatic system enables direct functionalization in cross-coupling reactions. The compound exhibits high stability under standard conditions and integrates readily into synthetic sequences requiring halogenated aromatics.
Application
Methyl 2-bromo-6-methylbenzoate serves as a versatile building block for transition-metal-catalyzed cross-coupling reactions, enabling efficient construction of biaryl and heteroaryl scaffolds. The ortho-bromo substituent facilitates palladium-catalyzed coupling with boronic acids, stannanes, and amines, while the methyl and ester groups offer complementary handles for further functionalization. Its bench-stable crystalline form simplifies handling and purification, making it well-suited for iterative synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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67-56-1 -
In-stock
90259-31-7 - ~91%
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In-stock
99548-56-8
References
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Shionogi and Co., Ltd. Patent: EP2455370 A1, 2012 ; Location in patent: Page/Page column 101 ;
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Route2
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In-stock
90259-31-7
- ~99%
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In-stock
99548-56-8
References
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GLAXO GROUP LIMITED Patent: WO2004/89897 A1, 2004 ; Location in patent: Page 15; 17 ; WO 2004/089897 A1
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Route3
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In-stock
90259-31-7
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74-88-4
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In-stock
99548-56-8
References
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US2008/108659 A1, ; Page/Page column 11 ;
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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 2.54412
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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