2-Bromo-5-methylbenzonitrile

Name: 2-Bromo-5-methylbenzonitrile
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CAS No. 42872-83-3
Cat. No. CS-W007749
Purity≥97%
MDL No.MFCD11040281

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Type	HazMat Fee
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FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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General Information

CAS No. 42872-83-3
Cat. No. CS-W007749
Purity ≥97%
MDL No. MFCD11040281
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆BrN
Molecular Weight 196.04
Synonym(s) Benzonitrile, 2-bromo-5-methyl-
SMILES N#CC1=CC(C)=CC=C1Br

Description

2-Bromo-5-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 intermediate in pharmaceutical and agrochemical synthesis, offering predictable regioselectivity under standard conditions.

Application

2-Bromo-5-methylbenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its stable aryl bromide and nitrile functionalities. The methyl group provides ortho-directing capability for electrophilic substitution, while the nitrile group offers compatibility with subsequent transformations such as hydrolysis or reduction. Bench-stable and readily purified by recrystallization, it functions efficiently in the construction of heterocyclic scaffolds and functionalized biaryls common in medicinal chemistry research.

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-P330-P501

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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-5-methylbenzonitrile

CAS No. 42872-83-3

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