2-Methoxy-4-nitrobenzonitrile

Name: 2-Methoxy-4-nitrobenzonitrile
Brand: ChemScene
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CAS No. 101084-96-2
Cat. No. CS-0138989
Purity≥95%
MDL No.MFCD02093781

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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2-Methoxy-4-nitrobenzonitrile|CS-0138989

Structure of 101084-96-2

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Description

2-Methoxy-4-nitrobenzonitrile features a conjugated triad of electron-withdrawing nitrile and nitro groups flanking a methoxy substituent, enabling robust participation in cross-coupling reactions. This ortho-directing motif delivers high regioselectivity in Pd-catalyzed transformations, while the benzonitrile scaffold supports efficient derivatization under standard conditions.

Application

2-Methoxy-4-nitrobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted heterocycles via cyclization reactions. Its orthogonal functionality—combining a nitrile, nitro, and methoxy group—permits selective transformations under standard conditions. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for multi-step synthetic sequences requiring precise functional group control.

General Information

CAS No. 101084-96-2
Cat. No. CS-0138989
Purity ≥95%
MDL No. MFCD02093781
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆N₂O₃
Molecular Weight 178.14
Synonym(s) 2-CYANO-5-NITROANISOLE
SMILES N#CC1=CC=C([N+]([O-])=O)C=C1OC

Computational Chemistry Data

TPSA 76.16
LogP 1.47508
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

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+H312+H332-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-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-Methoxy-4-nitrobenzonitrile

CAS No. 101084-96-2

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