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Cas Database |
| Name |
2H-1,4-Benzoxazin-3(4H)-one |
EINECS | N/A |
| CAS No. | 5466-88-6 | Density | 1.245 g/cm3 |
| PSA | 38.33000 | LogP | 1.15550 |
| Solubility | N/A | Melting Point |
172-176 °C |
| Formula | C8H7NO2 | Boiling Point | 337.728 °C at 760 mmHg |
| Molecular Weight | 149.149 | Flash Point | 158.052 °C |
| Transport Information | N/A | Appearance | white to almost white crystalline powder |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2,3-Dihydro-3-oxo-4H-1,4-benzoxazine;2H-1,4-Benzoxazin-3-one;2H-Benzo[b][1,4]oxazin-3(4H)-one;3,4-Dihydro-1,4-benzoxazin-3(2H)-one;3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine;4H-Benzo[1,4]oxazin-3-one;NSC 26354; |
Article Data | 95 |
2H-1,4-Benzoxazin-3(4H)-one Synthetic route
- 35368-68-4
(2-chloro-phenoxy)-acetic acid amide
- 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine
| Conditions | Yield |
|---|---|
| With chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); caesium carbonate In 1,4-dioxane at 110℃; for 2h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 99% |
| Conditions | Yield |
|---|---|
| With copper acetylacetonate; sodium hydroxide; N,N`-dimethylethylenediamine In dichloromethane; N,N-dimethyl-formamide at 60℃; for 5h; Reagent/catalyst; | 97.6% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 1,10-Phenanthroline; caesium carbonate In 1,4-dioxane at 90℃; for 24h; Inert atmosphere; | 95% |
- 67-56-1
methanol
- 56836-51-2
ethyl (2-hydroxyphenyl)carbamate
- 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine
| Conditions | Yield |
|---|---|
| With silica gel; potassium nitrate for 0.333333h; Reagent/catalyst; Concentration; Microwave irradiation; | 93.6% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water for 4h; Reflux; | 93% |
| With potassium carbonate In acetonitrile for 20h; Reflux; | 92.7% |
| With sodium hydrogencarbonate; N-benzyl-N,N,N-triethylammonium chloride In chloroform 1.) 1 h, 0-5 deg C, 2.) 5 h, 55 deg C; | 89% |
- 31507-30-9
2-(2-nitrophenoxy)acetonitrile
- 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine
| Conditions | Yield |
|---|---|
| With iron; acetic acid for 2.5h; Inert atmosphere; Reflux; | 93% |
| With samarium; titanium tetrachloride In tetrahydrofuran at 20℃; for 0.166667h; reductive cyclization; | 70% |
| With iron; acetic acid for 2h; Reflux; |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water at 0℃; Reflux; | 93% |
- 37682-31-8
ethyl o-nitrophenoxyacetate
- 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine
| Conditions | Yield |
|---|---|
| With iron; acetic acid at 0℃; for 7h; Inert atmosphere; Reflux; | 91% |
| With iron In acetic acid at 0℃; for 7h; Inert atmosphere; Reflux; | 91% |
| With iron In acetic acid at 0 - 20℃; for 2h; Reflux; | 74% |
- 10147-68-9
N-(2-hydroxyphenyl)-2-chloroacetamide
- 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide for 10h; Reflux; | 88% |
| With potassium carbonate In ethyl acetate at 20℃; for 10h; | 84% |
| With alkali | |
| With potassium carbonate In tetrahydrofuran for 2h; Reflux; Inert atmosphere; | 64.8 g |
| With potassium tert-butylate In dichloromethane; isopropyl alcohol at 0 - 20℃; for 1h; |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1-octyl-3-methylimidazolium tetrafluoroborate at 20℃; for 1h; chemoselective reaction; | 86% |
| Stage #1: ethyl bromoacetate; 2-amino-phenol With potassium fluoride In N,N-dimethyl-formamide at 60℃; Stage #2: With hydrogen; palladium on activated charcoal In ethanol at 60℃; under 7600 Torr; | 64% |
2H-1,4-Benzoxazin-3(4H)-one Chemical Properties
Molecular Structure of 2H-1,4-Benzoxazin-3(4H)-one (CAS NO.5466-88-6):
.png)
IUPAC Name: 4H-1,4-benzoxazin-3-one
Empirical Formula: C8H7NO2
Molecular Weight: 149.1467
InChI
InChI=1/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
Smiles
N1C(=O)COc2c1cccc2
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 0
Polar Surface Area: 29.54 Å2
Index of Refraction: 1.562
Molar Refractivity: 38.89 cm3
Molar Volume: 119.8 cm3
Surface Tension: 42.6 dyne/cm
Density: 1.244 g/cm3
Flash Point: 158.1 °C
Melting Point: 173-175 °C(lit.)
Enthalpy of Vaporization: 58.1 kJ/mol
Boiling Point: 337.7 °C at 760 mmHg
Vapour Pressure: 0.000103 mmHg at 25°C
Product Categories: Miscellaneous; pharmacetical; API intermediates; Benzoxazines; Building Blocks; Heterocyclic Building Blocks
2H-1,4-Benzoxazin-3(4H)-one Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
HazardClass: IRRITANT
2H-1,4-Benzoxazin-3(4H)-one Specification
2H-1,4-Benzoxazin-3(4H)-one , with CAS number of 5466-88-6, can be called Benzo[b]morpholin-3-one ; aurora ka-5421;4h-benzo[1,4]oxazin-3-one ; 4-aza-3-chromanone ; 2h-1,4-benzoxazin-3(4h)-one ; 2h-1,4-benzoxazine-3(4h)-one ; 2h-benzo[b][1,4]oxazin-3(4h)-one ; otava-bb bb7020041238 .It is a white to almost white crystalline powder.
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