2-Methyl-4-nitrobenzonitrile

Name: 2-Methyl-4-nitrobenzonitrile
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CAS No. 89001-53-6
Cat. No. CS-W016119
Purity≥96%
MDL No.MFCD03095378

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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 89001-53-6

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Description

2-Methyl-4-nitrobenzonitrile features a nitro group at the para position relative to the cyano moiety, enhancing electron deficiency for nucleophilic aromatic substitution. The methyl substituent provides steric and electronic modulation, improving solubility and stability under standard conditions. This compound serves as a key building block in pharmaceutical intermediates and specialty materials synthesis.

Application

2-Methyl-4-nitrobenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted heterocycles and pharmaceutical intermediates. Its complementary nitro and nitrile groups offer orthogonal reactivity for selective transformations, while the methyl substituent enhances regiochemical control. The compound exhibits good bench stability and facilitates efficient purification, making it well-suited for multi-step syntheses and process development.

General Information

CAS No. 89001-53-6
Cat. No. CS-W016119
Purity ≥96%
MDL No. MFCD03095378
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆N₂O₂
Molecular Weight None
Synonym(s) p-Nitro-alpha-tolunitrile
SMILES N#CC1=CC=C([N+]([O-])=O)C=C1C

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

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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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2-Methyl-4-nitrobenzonitrile

CAS No. 89001-53-6

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