Lot numbers can be found on the outside label of a product:
1-Bromo-2-methoxy-4-methylbenzene
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CAS No. 95740-49-1
- Cat. No. CS-W004967
- Purity≥98%
- MDL No.MFCD09029185
*For research and further manufacturing use only, not for direct human use.
Structure of 95740-49-1
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General Information
- CAS No. 95740-49-1
- Cat. No. CS-W004967
- Purity ≥98%
- MDL No. MFCD09029185
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₉BrO
- Molecular Weight 201.06
- Synonym(s) Benzene, 1-bromo-2-methoxy-4-methyl-
- SMILES COC1=C(Br)C=CC(C)=C1
Description
1-Bromo-2-methoxy-4-methylbenzene features a strategically positioned bromine atom adjacent to an electron-rich methoxy group, enhancing reactivity in palladium-catalyzed cross-coupling reactions. The methyl substituent provides steric and electronic tuning, while the molecule exhibits excellent stability under standard bench conditions. This aryl halide integrates efficiently into complex molecular architectures requiring selective functionalization.
Application
1-Bromo-2-methoxy-4-methylbenzene serves as a versatile aryl halide building block in cross-coupling reactions, enabling efficient C–C bond formation under palladium-catalyzed conditions. The methoxy and methyl groups provide orthogonal functional handles for further derivatization, while the bromine offers high reactivity in Suzuki, Stille, and Negishi couplings. Its bench-stable nature and clean purification profile make it well-suited for iterative synthesis of complex aromatic scaffolds in medicinal chemistry and materials science.
Synthesis
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Route1
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In-stock
39538-68-6 - ~59%
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In-stock
95740-49-1
References
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UNIVERSITY COLLEGE LONDON Patent: WO2005/123676 A1, 2005 ; Location in patent: Page/Page column 36-37 ;
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Route2
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In-stock
14847-51-9 -
77-78-1 - ~98%
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In-stock
95740-49-1
References
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Sharma; Chand, Tek Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1997 , vol. 36, # 7 p. 553 - 556
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Route3
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In-stock
14847-51-9
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74-88-4
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In-stock
95740-49-1
References
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Christopher, John A.; Bamborough, Paul; Alder, Catherine; Campbell, Amanda; Cutler, Geoffrey J.; Down, Kenneth; Hamadi, Ahmed M.; Jolly, Adrian M.; Kerns, Jeffrey K.; Lucas, Fiona S.; Mellor, Geoffrey W.; Miller, David D.; Morse, Mary A.; Pancholi, Kiritkant D.; Rumsey, William; Solanke, Yemisi E.; Williamson, Rick Journal of Medicinal Chemistry, 2009 , vol. 52, # 9 p. 3098 - 3102
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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 9.23
- LogP 2.76612
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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