3,5-Dimethylbenzonitrile

Name: 3,5-Dimethylbenzonitrile
Brand: ChemScene
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CAS No. 22445-42-7
Cat. No. CS-Z0030
Purity≥98%
MDL No.MFCD00060670

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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+

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General Information

CAS No. 22445-42-7
Cat. No. CS-Z0030
Purity ≥98%
MDL No. MFCD00060670
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₉N
Molecular Weight 131.17
Synonym(s) None
SMILES CC1=CC(C#N)=CC(C)=C1

Description

1,3-Dimethyl-5-cyanobenzene features a symmetrically substituted benzene ring with methyl groups at positions 1 and 3 and a nitrile group at position 5. This electron-deficient aromatic core enables efficient coupling in cross-coupling reactions and serves as a robust scaffold for pharmaceutical intermediates. The molecule exhibits enhanced solubility and stability under standard bench conditions.

Application

1,3-Dimethyl-5-cyanobenzene serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted aromatic scaffolds through palladium-catalyzed cross-coupling reactions. Its electron-deficient aromatic core and orthogonal functional groups facilitate selective transformations, while its bench-stable nature supports straightforward handling and purification in multi-step syntheses.

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-H315-H319-H335
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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Computational Chemistry Data

TPSA 23.79
LogP 2.17512
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Analytical Science Drug Impurity Reference Substance Other Drugs Other impurity

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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3,5-Dimethylbenzonitrile

CAS No. 22445-42-7

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