Lot numbers can be found on the outside label of a product:
Methyl 3-bromo-4-methylbenzoate
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CAS No. 104901-43-1
- Cat. No. CS-W005030
- Purity≥96%
- MDL No.MFCD00144769
*For research and further manufacturing use only, not for direct human use.
Structure of 104901-43-1
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General Information
- CAS No. 104901-43-1
- Cat. No. CS-W005030
- Purity ≥96%
- MDL No. MFCD00144769
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Methyl 4-Methyl-3-Bromobenzoate; Methyl 3-bromo-4-methylbenzoate
- SMILES C1=C(C=CC(=C1Br)C)C(OC)=O
Description
Methyl 3-bromo-4-methylbenzoate features a bromine substituent at the meta position relative to the ester group, with a methyl group at the para position. This electron-deficient aromatic system enables direct functionalization in cross-coupling reactions. The ester moiety offers solubility and stability under standard conditions, facilitating use in synthetic organic chemistry workflows.
Application
Methyl 3-bromo-4-methylbenzoate serves as a versatile building block for Suzuki-Miyaura and Stille couplings, enabling efficient access to substituted biaryl and heteroaryl scaffolds. The bromine atom exhibits high reactivity under palladium-catalyzed conditions, while the methyl ester and methyl group provide orthogonal functional handles for further derivatization. Bench-stable and readily purified by column chromatography, it facilitates scalable synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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67-56-1 -
In-stock
7697-26-9 - ~99%
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In-stock
104901-43-1
References
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US2013/237537 A1, ; Paragraph 0330-0331 ;
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Route2
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In-stock
99-75-2 - ~99%
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In-stock
104901-43-1
References
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Journal of Organic Chemistry USSR (English Translation), , vol. 22, p. 24 - 32 Zhurnal Organicheskoi Khimii, , vol. 22, # 1 p. 30 - 39
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Route3
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In-stock
7697-26-9
- ~64%
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In-stock
104901-43-1
References
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US6417200 B1, ;
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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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