383503
2H-1,4-Benzoxazin-3(4H)-one
99%
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About This Item
Fórmula empírica (notación de Hill):
C8H7NO2
Número de CAS:
Peso molecular:
149.15
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
assay
99%
mp
173-175 °C (lit.)
solubility
methanol: soluble 25 mg/mL, clear, colorless
SMILES string
O=C1COc2ccccc2N1
InChI
1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChI key
QRCGFTXRXYMJOS-UHFFFAOYSA-N
Categorías relacionadas
General description
2H-1,4-Benzoxazin-3(4H)-one, a benzoxazine derivative, is a heterocyclic building block for various natural and synthetic organic compounds. It has been reported as an intermediate during the biogenesis of cyclic hydoxamic acids in maize. Its standard molar enthalpy of formation and tautomerization energy of its tautomers has been evaluated by calorimetric and computational methods. It has been synthesized by reacting o-aminophenol with chloroacetyl chloride in the presence of butanone and aqueous NaHCO3.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk_germany
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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A general and convenient synthesis of 2H-1,4-benzoxazin-3(4H)-ones.
Shridhar DR, et al.
Organic Prep. and Proc. Int., 14(3), 195-197 (1982)
2H-1,4-benzoxazin-3(4H)-one, an intermediate in the biosynthesis of cyclic hydroxamic acids in maize.
Kumar P, et al.
Phytochemistry, 36(4), 893-898 (1994)
Calorimetric and computational study of 2H-1,4-benzoxazin-3(4H)-one and of related species.
Matos MAR, et al.
Molecular Physics, 104(12), 1833-1841 (2006)
Jiu Hong Wu et al.
Bioorganic & medicinal chemistry letters, 13(13), 2223-2225 (2003-06-12)
A new inhibitor of in vitro tumor cell replication, cappamensin A (1) (2H-1,4-benzoxazin-3(4H)-one, 6-methoxy-2-methyl-4-carbaldehyde), was isolated from the roots of Capparis sikkimensis subsp. formosana using bioactivity-guided fractionation. The structure of 1 was established by spectroscopic methods, including 2D NMR analyses.
Moreshwar B Chaudhari et al.
The Journal of organic chemistry, 85(5), 3374-3382 (2020-01-31)
We report here the Sn-catalyzed mild protocol for ring expansion of peroxyoxindoles to afford the series of substituted-2H-benzo[b][1,4]oxazin-3(4H)-one derivatives. In this protocol, we showed the in situ conversion of tert-butyl peroxy compounds into peresters with the aid of external esters
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