4-Methyl-3-nitrobenzonitrile

Name: 4-Methyl-3-nitrobenzonitrile
Brand: ChemScene
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CAS No. 939-79-7
Cat. No. CS-W002158
Purity≥95%
MDL No.MFCD00031482

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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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Structure of 939-79-7

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Description

4-Methyl-3-nitrobenzonitrile features a trifunctional aromatic core bearing methyl, nitro, and cyano groups in a rigid ortho-para relationship. This electron-deficient scaffold integrates readily into cross-coupling reactions and serves as a key building block for functionalized heterocycles and advanced pharmaceutical intermediates.

Application

4-Methyl-3-nitrobenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted heterocycles and functionalized aromatic systems. Its complementary nitro and cyano groups facilitate sequential transformations, including reduction, coupling, and cyclization reactions. The methyl substituent enhances solubility and provides a handle for further derivatization. This compound exhibits good bench stability and is compatible with standard purification techniques, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

General Information

CAS No. 939-79-7
Cat. No. CS-W002158
Purity ≥95%
MDL No. MFCD00031482
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆N₂O₂
Molecular Weight 162.15
Synonym(s) 4-Methyl-3-nitro-benzonitrile
SMILES N#Cc1ccc(c(c1)[N+](=O)[O-])C

Computational Chemistry Data

TPSA 66.93
LogP 1.7749
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501

Quality Control

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Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-Methyl-3-nitrobenzonitrile

CAS No. 939-79-7

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