5-Nitrobenzo[d]isoxazole

Name: 5-Nitrobenzo[d]isoxazole
Brand: ChemScene
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CAS No. 39835-28-4
Cat. No. CS-W022419
Purity≥97%
MDL No.MFCD06659648

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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 39835-28-4

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Description

5-Nitrobenzo[d]isoxazole is a heterocyclic scaffold featuring an electron-deficient isoxazole ring fused to a nitro-substituted benzene. This configuration imparts enhanced reactivity in transition-metal-catalyzed couplings and enables direct functionalization at the 5-position. The nitro group stabilizes adjacent negative charge, facilitating nucleophilic substitution under mild conditions. Its robustness under standard bench protocols supports use in complex molecule assembly.

Application

5-Nitrobenzo[d]isoxazole serves as a versatile heterocyclic building block in medicinal chemistry and materials science, offering a robust scaffold with predictable reactivity. The nitro group enables further functionalization via reduction or coupling reactions, while the benzo[d]isoxazole core provides metabolic stability and favorable electronic properties. Its bench-stable nature and compatibility with standard cross-coupling protocols facilitate integration into complex molecular architectures.

General Information

CAS No. 39835-28-4
Cat. No. CS-W022419
Purity ≥97%
MDL No. MFCD06659648
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₄N₂O₃
Molecular Weight 164.12
Synonym(s) 5-Nitro-1,2-benzisoxazole
SMILES O=[N+](C1=CC2=C(ON=C2)C=C1)[O-]

Computational Chemistry Data

TPSA 69.17
LogP 1.736
H_Acceptors 4
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 : 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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Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Benzoisoxazole compounds

Key Words

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5-Nitrobenzo[d]isoxazole

CAS No. 39835-28-4

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