Lot numbers can be found on the outside label of a product:
Methyl 3-bromo-2-methylbenzoate
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CAS No. 99548-54-6
- Cat. No. CS-W005509
- Purity≥98%
- MDL No.MFCD09031772
*For research and further manufacturing use only, not for direct human use.
Structure of 99548-54-6
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General Information
- CAS No. 99548-54-6
- Cat. No. CS-W005509
- Purity ≥98%
- MDL No. MFCD09031772
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Methyl 3-Bromo-o-toluate
- SMILES COC(=O)C1=C(C)C(Br)=CC=C1
Description
Methyl 3-bromo-2-methylbenzoate features a bromine atom at the meta position relative to the ester group, with a methyl substituent at the adjacent ortho site. This electron-deficient aromatic scaffold enables direct functionalization in cross-coupling reactions and serves as a key intermediate in pharmaceutical synthesis.
Application
Methyl 3-bromo-2-methylbenzoate serves as a versatile ortho-heteroaryl building block for palladium-catalyzed cross-coupling reactions, enabling efficient access to substituted biaryls and complex aromatic scaffolds. The bromine substituent exhibits high reactivity in Suzuki, Stille, and Negishi couplings, while the methyl and ester groups provide orthogonal functional handles for further derivatization. Bench-stable and readily purified by flash chromatography, it functions reliably in multi-step syntheses requiring precise regiocontrol.
Synthesis
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Route1
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67-56-1 -
In-stock
76006-33-2 - ~97%
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In-stock
99548-54-6
References
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AMGEN INC. Patent: WO2007/5668 A2, 2007 ; Location in patent: Page/Page column 36 ; WO 2007/005668 A2
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Route2
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In-stock
76006-33-2
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74-88-4
- ~99%
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In-stock
99548-54-6
References
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Robarge, Michael J.; Chen, Roger Shen-Chu; Muller, George W.; Man, Hon-Wah Patent: US2003/96841 A1, 2003 ;
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Route3
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67-56-1
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21900-48-1
- ~%
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In-stock
99548-54-6
References
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Bioorganic and Medicinal Chemistry Letters, , vol. 14, # 17 p. 4505 - 4509
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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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