3-Methyl-4-nitrobenzonitrile

Name: 3-Methyl-4-nitrobenzonitrile
Brand: ChemScene
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CAS No. 96784-54-2
Cat. No. CS-0040051
Purity≥97%
MDL No.MFCD00017615

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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 96784-54-2

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Description

3-Methyl-4-nitrobenzonitrile features a nitro group at the para position relative to a nitrile, creating a strongly electron-deficient aromatic system. This configuration enhances reactivity in nucleophilic substitution and transition metal-catalyzed coupling reactions. The methyl substituent provides steric and electronic modulation, improving solubility and stability under standard conditions.

Application

3-Methyl-4-nitrobenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzonitriles and heterocyclic scaffolds. Its complementary nitro and nitrile groups exhibit robust functional group tolerance, facilitating sequential transformations via reduction, coupling, or cyclization. The methyl substituent provides steric and electronic modulation, enhancing regioselectivity in downstream reactions. This compound demonstrates excellent bench stability and ease of purification, making it well-suited for scalable synthesis and medicinal chemistry applications.

General Information

CAS No. 96784-54-2
Cat. No. CS-0040051
Purity ≥97%
MDL No. MFCD00017615
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆N₂O₂
Molecular Weight 162.15
Synonym(s) 5-Cyano-2-nitrotoluene, 4-Nitro-m-tolunitrile
SMILES N#CC1=CC=C([N+]([O-])=O)C(C)=C1

Computational Chemistry Data

TPSA 66.93
LogP 1.7749
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 3439
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H302+H312-H315-H319-H331-H335
Precautionary Statements : P264-P270-P330-P405-P501

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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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3-Methyl-4-nitrobenzonitrile

CAS No. 96784-54-2

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