2,5-Dimethylbenzonitrile

Name: 2,5-Dimethylbenzonitrile
Brand: ChemScene
Availability: InStock
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CAS No. 13730-09-1
Cat. No. CS-0153348
Purity≥98%
MDL No.MFCD00001793

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

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Structure of 13730-09-1

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Description

2,5-Dimethylbenzonitrile features a nitrile group flanked by two methyl substituents at the 2 and 5 positions of the benzene ring, imparting enhanced electron-withdrawing character and steric protection. This configuration enhances stability under standard conditions and facilitates selective functionalization in synthetic transformations. The molecule serves as a robust scaffold for building complex aromatic systems in medicinal chemistry and materials science applications.

Application

2,5-Dimethylbenzonitrile serves as a versatile building block in synthetic organic chemistry, offering enhanced stability and defined regiochemistry for electrophilic substitution and transition-metal-catalyzed coupling reactions. Its nitrile group enables selective transformations such as hydrolysis to carboxylic acids or reduction to primary amines, while the methyl substituents provide steric and electronic modulation. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for use in medicinal chemistry lead optimization and process development workflows.

General Information

CAS No. 13730-09-1
Cat. No. CS-0153348
Purity ≥98%
MDL No. MFCD00001793
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₉N
Molecular Weight None
Synonym(s) 2,5-dimethyl-benzonitril
SMILES CC1=CC(=C(C)C=C1)C#N

Computational Chemistry Data

TPSA 23.79
LogP 2.17512
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H332-H335
Precautionary Statements : P233-P261-P264-P280

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Other Classifications

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2,5-Dimethylbenzonitrile

CAS No. 13730-09-1

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