Lot numbers can be found on the outside label of a product:
2-Bromo-3-methylbenzonitrile
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CAS No. 263159-64-4
- Cat. No. CS-0153708
- Purity≥98%
- MDL No.MFCD09025664
*For research and further manufacturing use only, not for direct human use.
Structure of 263159-64-4
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General Information
- CAS No. 263159-64-4
- Cat. No. CS-0153708
- Purity ≥98%
- MDL No. MFCD09025664
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrN
- Molecular Weight 196.04
- Synonym(s) None
- SMILES CC1=C(C(=CC=C1)C#N)Br
Description
2-Bromo-3-methylbenzonitrile features a strategically positioned bromine atom and nitrile group on a methyl-substituted benzene ring, enabling direct functionalization in cross-coupling reactions. The electron-withdrawing nitrile enhances reactivity at the ortho-brominated site, while the methyl group provides steric and electronic modulation. This compound serves as a key building block for pharmaceutical intermediates and advanced organic materials, offering reliable performance under standard coupling conditions.
Application
2-Bromo-3-methylbenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions such as Suzuki and Stille couplings. The nitrile group offers high functional group tolerance and facilitates downstream transformations including hydrolysis to carboxylic acids or reduction to primary amines. Bench-stable and readily purified by column chromatography, it functions efficiently in the construction of substituted heterocycles and biaryl scaffolds relevant to medicinal chemistry and materials science.
Synthesis
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Route1
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In-stock
101421-85-6 - ~99%
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In-stock
263159-64-4
References
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PFIZER INC.; BAILEY, Simon; BURKE, Benjamin, Joseph; COLLINS, Michael, Raymond; CUI, Jingrong, Jean; DEAL, Judith, Gail; HOFFMAN, Robert, Louis; HUANG, Qinhua; JOHNSON, Ted, William; KANIA, Robert, Steven; KATH, John, Charles; LE, Phuong, Thi, Quy; MCTIGUE, Michele, Ann; PALMER, Cynthia, Louise; RICHARDSON, Paul, Francis; SACH, Neal, William Patent: WO2013/132376 A1, 2013 ; Location in patent: Page/Page column 226 ;
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Route2
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In-stock
54879-20-8 -
143-33-9 - ~83%
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In-stock
263159-64-4
References
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Sebo, Lubomir; Schweizer, Bernd; Diederich, Francois Helvetica Chimica Acta, 2000 , vol. 83, # 1 p. 80 - 92
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Route3
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In-stock
53663-39-1 - ~%
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In-stock
263159-64-4
References
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PFIZER INC.; BAILEY, Simon; BURKE, Benjamin, Joseph; COLLINS, Michael, Raymond; CUI, Jingrong, Jean; DEAL, Judith, Gail; HOFFMAN, Robert, Louis; HUANG, Qinhua; JOHNSON, Ted, William; KANIA, Robert, Steven; KATH, John, Charles; LE, Phuong, Thi, Quy; MCTIGUE, Michele, Ann; PALMER, Cynthia, Louise; RICHARDSON, Paul, Francis; SACH, Neal, William Patent: WO2013/132376 A1, 2013 ;
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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
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Precautionary Statements : P264-P270-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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