Lot numbers can be found on the outside label of a product:
4-Bromo-2-methoxy-6-methylbenzoic acid
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CAS No. 877149-08-1
- Cat. No. CS-0058617
- Purity≥97%
- MDL No.MFCD19105198
*For research and further manufacturing use only, not for direct human use.
Structure of 877149-08-1
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General Information
- CAS No. 877149-08-1
- Cat. No. CS-0058617
- Purity ≥97%
- MDL No. MFCD19105198
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₃
- Molecular Weight 245.07
- Synonym(s) None
- SMILES CC1=C(C(O)=O)C(OC)=CC(Br)=C1
Description
4-Bromo-2-methoxy-6-methylbenzoic acid features a trifunctional aromatic core with bromine, methoxy, and methyl groups positioned ortho to the carboxylic acid. This electron-deficient scaffold enables direct coupling in cross-coupling reactions and serves as a building block for bioactive molecules. The compound exhibits enhanced solubility in organic solvents and stability under standard bench conditions.
Application
4-Bromo-2-methoxy-6-methylbenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, offering predictable reactivity for Suzuki-Miyaura and Stille couplings. The carboxylic acid group enables direct derivatization to amides, esters, or acyl chlorides, while the bromine facilitates palladium-catalyzed cross-coupling. The methoxy and methyl groups provide steric and electronic modulation, enhancing metabolic stability and lipophilicity in target molecules. Bench-stable and readily purified by recrystallization, it functions reliably in multi-step synthetic sequences.
Synthesis
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Route1
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1244949-43-6 - ~89%
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In-stock
877149-08-1
References
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BAHRENBERG, Gregor; KUEHNERT, Sven; LUCAS, Simon; SCHROEDER, Wolfgang Patent: US2013/281452 A1, 2013 ; Location in patent: Paragraph 0677 ;
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Route2
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877149-12-7 - ~98%
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In-stock
877149-08-1
References
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ASTRAZENECA AB; NPS PHARMACEUTICALS, INC. Patent: WO2006/20879 A1, 2006 ; Location in patent: Page/Page column 58 ; WO 2006/020879 A1
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Route3
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In-stock
877149-05-8 - ~%
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In-stock
877149-08-1
References
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TETRAPHASE PHARMACEUTICALS, INC.; XIAO, Xiao-yi; CLARK, Roger; HUNT, Diana; ROeNN, Magnus; PLAMONDON, Louis; HE, Minsheng; SUTCLIFFE, Joyce; GROSSMAN, Trudy Patent: WO2011/123536 A1, 2011 ;
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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 46.53
- LogP 2.46432
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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