Lot numbers can be found on the outside label of a product:
3-Bromo-5-methylbenzonitrile
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CAS No. 124289-21-0
- Cat. No. CS-W003460
- Purity≥98%
- MDL No.MFCD08061970
*For research and further manufacturing use only, not for direct human use.
Structure of 124289-21-0
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General Information
- CAS No. 124289-21-0
- Cat. No. CS-W003460
- Purity ≥98%
- MDL No. MFCD08061970
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrN
- Molecular Weight 196.04
- Synonym(s) Benzonitrile, 3-bromo-5-methyl-
- SMILES N#Cc1cc(C)cc(c1)Br
Description
3-Bromo-5-methylbenzonitrile features a bromine atom and a methyl group positioned meta to each other on a benzonitrile scaffold, delivering a sterically accessible site for cross-coupling. The electron-deficient aromatic ring pairs effectively with palladium catalysts, enabling efficient Suzuki-Miyaura and Stille reactions under standard conditions. This bench-stable reagent integrates readily into synthetic sequences requiring halogenated nitriles.
Application
3-Bromo-5-methylbenzonitrile serves as a versatile building block in medicinal chemistry and materials synthesis, enabling palladium-catalyzed cross-coupling reactions due to its well-defined halogen functionality. The nitrile group provides a handle for downstream transformations, including hydrolysis to carboxylic acids or reduction to primary amines. Its methyl substituent enhances solubility and influences electronic properties, while the compound exhibits excellent bench stability and ease of purification, making it ideal for scalable synthesis workflows.
Synthesis
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Route1
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1007578-82-6 - ~52%
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In-stock
124289-21-0
References
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Glaxo Group Limited Patent: US2009/197871 A1, 2009 ; Location in patent: Page/Page column 56 ; US 20090197871 A1
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Route2
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In-stock
1611-92-3 -
544-92-3 - ~%
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In-stock
124289-21-0
References
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US2007/60618 A1, ; Page/Page column 12 ;
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Route3
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In-stock
556-96-7 - ~75%
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In-stock
124289-21-0
References
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Shu, Zhibin; Ye, Yuxuan; Deng, Yifan; Zhang, Yan; Wang, Jianbo Angewandte Chemie - International Edition, 2013 , vol. 52, # 40 p. 10573 - 10576 Angew. Chem., 2013 , vol. 125, # 40 p. 10767 - 10770,4
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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 23.79
- LogP 2.6292
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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