2-Bromo-4-methylbenzonitrile

Name: 2-Bromo-4-methylbenzonitrile
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CAS No. 42872-73-1
Cat. No. CS-W002456
Purity≥98%
MDL No.MFCD00158968

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Structure of 42872-73-1

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General Information

CAS No. 42872-73-1
Cat. No. CS-W002456
Purity ≥98%
MDL No. MFCD00158968
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆BrN
Molecular Weight 196.05
Synonym(s) benzonitrile, 2-bromo-4-methyl-
SMILES CC1=CC(Br)=C(C#N)C=C1

Description

2-Bromo-4-methylbenzonitrile features a strategically positioned bromine atom and methyl group flanking a nitrile functionality, enabling selective cross-coupling reactions. This electron-deficient aryl halide integrates readily into synthetic sequences requiring precise regiocontrol.

Application

2-Bromo-4-methylbenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions such as Suzuki, Stille, and Negishi couplings. The bromine atom facilitates efficient functionalization, while the nitrile group provides a handle for further transformations including hydrolysis to carboxylic acids or reduction to primary amines. Its bench-stable nature and compatibility with diverse reaction conditions make it well-suited for constructing complex aromatic scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- 131002-03-4
- ~98%
- In-stock
  
  42872-73-1
References
- Glaxo Group Limited Patent: US2009/197871 A1, 2009 ; Location in patent: Page/Page column 47-48 ; US 20090197871 A1
Route2
- 104-85-8
- ~94%
- In-stock
  
  42872-73-1
References
- Du, Bingnan; Jiang, Xiaoqing; Sun, Peipei Journal of Organic Chemistry, 2013 , vol. 78, # 6 p. 2786 - 2791
Route3
- In-stock
  
  7697-27-0
- ~%
- In-stock
  
  42872-73-1
References
- GLAXO GROUP LIMITED Patent: WO2009/100169 A1, 2009 ; WO 2009/100169 A1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302
Precautionary Statements : P264-P270-P301+P310-P330-P501

Quality Control

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Computational Chemistry Data

TPSA 23.79
LogP 2.6292
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Bromo-4-methylbenzonitrile

CAS No. 42872-73-1

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