CAS No.5466-88-6,2H-1,4-Benzoxazin-3(4H)-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5466-88-6
Name:	2H-1,4-Benzoxazin-3(4H)-one
Article Data:	95

Formula:	C₈H₇NO₂
Molecular Weight:	149.149
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;
Density:	1.245 g/cm³
Melting Point:	172-176 °C
Boiling Point:	337.728 °C at 760 mmHg
Flash Point:	158.052 °C
Appearance:	white to almost white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	38.33000
LogP:	1.15550

Synthetic route

: 35368-68-4
(2-chloro-phenoxy)-acetic acid amide

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

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%

: 598-42-5
glycolamide

: 95-50-1
1,2-dichloro-benzene

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

Conditions	Yield
With copper acetylacetonate; sodium hydroxide; N,N`-dimethylethylenediamine In dichloromethane; N,N-dimethyl-formamide at 60℃; for 5h; Reagent/catalyst;	97.6%

: 533-58-4
2-Iodophenol

: 79-07-2
Chloroacetamide

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

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

Conditions	Yield
With silica gel; potassium nitrate for 0.333333h; Reagent/catalyst; Concentration; Microwave irradiation;	93.6%

: 79-04-9
chloroacetyl chloride

: 95-55-6
2-amino-phenol

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

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

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;

: 108-10-1
4-methyl-2-pentanone

: 95-55-6
2-amino-phenol

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

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

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

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;

: 105-36-2
ethyl bromoacetate

: 95-55-6
2-amino-phenol

: 5466-88-6
3,4-dihydro-3-oxo-2H-1,4-benzoxazine

Conditions

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%

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Chemistry

Molecular Structure of 2H-1,4-Benzoxazin-3(4H)-one (CAS NO.5466-88-6):

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

Safety Profile

Hazard Codes: Irritant 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

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.