3-oxo-4H-1,4-benzoxazine-6-carbonitrile

Name: 3-oxo-4H-1,4-benzoxazine-6-carbonitrile
Brand: ChemScene
Availability: InStock
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CAS No. 134997-74-3
Cat. No. CS-0062066
Purity≥96%
MDL No.None

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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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3-oxo-4H-1,4-benzoxazine-6-carbonitrile|CS-0062066

Structure of 134997-74-3

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Description

3-Oxo-4H-1,4-benzoxazine-6-carbonitrile features a fused heterocyclic core with a ketone at the 3-position and a nitrile group at the 6-position, enabling its use in synthetic transformations requiring electron-deficient aromatic systems. This scaffold integrates readily into complex molecular architectures due to its stability and functional group compatibility.

Application

3-Oxo-4H-1,4-benzoxazine-6-carbonitrile serves as a versatile heterocyclic building block for medicinal chemistry and process development. Its fused oxazine core exhibits robust bench stability and tolerates a range of functional groups, enabling efficient derivatization via nucleophilic substitution, amidation, or reduction. The nitrile and carbonyl functionalities facilitate downstream transformations, including ring expansion and cyclization, making it a practical scaffold for constructing bioactive molecules in high-throughput synthesis workflows.

General Information

CAS No. 134997-74-3
Cat. No. CS-0062066
Purity ≥96%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆N₂O₂
Molecular Weight 174.16
Synonym(s) 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile
SMILES N#CC1=CC=2NC(COC2C=C1)=O

Computational Chemistry Data

TPSA 62.12
LogP 0.88918
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 0

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-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 Other aromatic heterocycles compounds

Key Words

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3-oxo-4H-1,4-benzoxazine-6-carbonitrile

CAS No. 134997-74-3

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