CAS No.118-48-9,4H-3,1-Benzoxazine-2,4(1H)-dione Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	118-48-9
Name:	4H-3,1-Benzoxazine-2,4(1H)-dione
Article Data:	140

Formula:	C₈H₅NO₃
Molecular Weight:	179.132
Synonyms:	Isatoicanhydride (6CI);1,2-Dihydro-3,1-benzoxazine-2,4-dione;1H-Benz[d][1,3]oxazine-2,4-dione;1H-Benzo[d][1,3]oxazin-2,4-dione;1H-Benzo[d][1,3]oxazine-2,4-dione;2,4-Dioxo-1,2-dihydro-4H-3,1-benzoxazine;3,1-Benzoxazine-2,4(1H)-dione;Benzoic acid, 2-(carboxyamino)-, cyclic anhydride;Isatoic acid anhydride;NSC104662;NSC 29555;
EINECS:	204-255-0
Density:	1.402 g/cm³
Melting Point:	233 °C (dec.)(lit.)
Boiling Point:	290.19°C (rough estimate)
Flash Point:	308 °C
Solubility:	decomposes in water
Appearance:	beige to brown powder
Hazard Symbols:	Xi
Risk Codes:	36-43
Safety:	24-26-37
PSA:	63.07000
LogP:	0.48130

Synthetic route

: 91-56-5
indole-2,3-dione

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 24h; Inert atmosphere; Photolysis;	100%
With tert.-butylhydroperoxide In water at 100℃; for 2h; Green chemistry;	90%
With diphenyl diselenide; dihydrogen peroxide In N,N-dimethyl-formamide; acetonitrile at 25℃; for 8h; Solvent; Temperature; Reagent/catalyst; Time; Baeyer-Villiger Ketone Oxidation; Schlenk technique; Green chemistry;	88%

: 32315-10-9
bis(trichloromethyl) carbonate

: 118-92-3
anthranilic acid

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
In tetrahydrofuran at 45℃; for 12h;	100%
In 1,2-dichloro-ethane for 3.25h; Reflux;	96%
In tetrahydrofuran for 4h; Reflux;	95%

: 201230-82-2
carbon monoxide

: 118-92-3
anthranilic acid

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With oxygen; copper diacetate; palladium diacetate; potassium iodide In acetonitrile at 60℃; under 760.051 Torr; for 4h; Catalytic behavior; Reagent/catalyst;	99%

: 124-38-9
carbon dioxide

: 31162-13-7
2-azidobenzoic acid

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With cetyltrimethylammonim bromide; triphenylphosphine In acetonitrile at 60℃; under 760.051 Torr; for 24h; Solvent; Temperature;	99%

: 124-38-9
carbon dioxide

: 201230-82-2
carbon monoxide

: 615-43-0
2-iodophenylamine

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); cesium acetate In tetrahydrofuran at 60℃; for 16h;	90%

...Expand

: 487-89-8
Indole-3-carboxaldehyde

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With Oxone In water; N,N-dimethyl-formamide at 20℃;	85%

: 120-72-9
indole

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With Oxone In water; N,N-dimethyl-formamide at 20℃; for 16h; Solvent;	83%

: 541-41-3
chloroformic acid ethyl ester

: 118-92-3
anthranilic acid

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With triethylamine at 20 - 100℃; for 22.17h; Inert atmosphere;	78%

: 1225068-05-2
2-(1H-imidazol-1-yl)-1H-indole

: 118-48-9
isatoic anhydride

Conditions

Conditions	Yield
With Oxone In nitromethane at 100℃;	78%

: 2-(6'-chloro-7'-methyl-1',1'-dioxo-2,6-dioxo-1,2,5,6-tetrahydro-2'H-spiro[benzo[d][1,3,7]oxadiazocine]-4,3'-[(1,4,2-benzodithiazine)]-1-ylcarbonyl)phenylcarbamic acid

A: 118-48-9
isatoic anhydride

B: 3-amino-6-chloro-8-methyl-1,4,2-benzodithiazine-1,1-dioxide

Conditions

Conditions	Yield
Stage #1: 2-(6'-chloro-7'-methyl-1',1'-dioxo-2,6-dioxo-1,2,5,6-tetrahydro-2'H-spiro[benzo[d][1,3,7]oxadiazocine]-4,3'-[(1,4,2-benzodithiazine)]-1-ylcarbonyl)phenylcarbamic acid With water; sodium hydroxide at 20℃; for 30h; Stage #2: With hydrogenchloride; water pH=6;	A 46% B 76%

Raw Materials

91-56-5

75-36-5

134-20-3

87-25-2

183209-26-9

254964-68-6

2099-63-0

85-44-9

Downstream Products

719-59-5

609-85-8

612-34-0

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Chemistry

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Isatoic acid anhydride, with its cas register number 118-48-9, has its systematic name of 2H-3,1-benzoxazine-2,4(1H)-dione. This is a kind of white prismatic crystal and is soluble in ethanol and 1,4-dioxygenhexacyclo. Besides, its product categories are including aromatic carboxylic acids, amides, anilides, anhydrides & salts. What's more, it is sensitive chemically.

The characteristics of this chemical are as following: (1)ACD/LogP: 0.91; (2)ACD/LogD (pH 5.5): 0.9; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.87; (5)ACD/BCF (pH 7.4): 2.87; (6)ACD/KOC (pH 5.5): 73.98; (7)ACD/KOC (pH 7.4): 73.97; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 46.61; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 39.02 cm³; (13)Molar Volume: 116.3 cm³; (14)Polarizability: 15.47 ×10^-24cm³; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.402 g/cm³; (17)Exact Mass 163.026943; (18)MonoIsotopic Mass 163.026943; (19)Topological Polar Surface Area 55.4; (20)Heavy Atom Count 12; (21)Complexity 226.

The production method of this chemical is as below: This chemical could be made from the reaction when o-aminobenzoic acid meets with carbonyl chloride. Firstly, dissolve the o-aminobenzoic acid in hot water and concentrated sulfuric acid, and then still the phosgene while stirring till Isatoic Anhydride separate out immediately; Secondly, when the reaction begins to exothermal, adjust the stilling rate of phosgene, while keep the temp. no higher than 50℃; Thirdly, continue to still phosgene for about 2-4h, till the absorbing speed begin to slow down; Lastly, dry the products in the air and then dry to 100℃ to get the products.

As for its usage, it is widely applied in many ways. It could be used as the organic synthesis; It could be used as the material of pharmaceutic, pesticide and dyeing, and then it is also the important intermediate of Bentazon.

When you deal with this chemical, you should be very cautious. Firstly, this chemical may cause inflammation to the skin or other mucous, and may cause sensitisation by skin contact. Therefore, you should take the following instructions while using this chemical. Wear suitable gloves, and then avoid contact with skin. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure：
SMILES:O=C1OC(=O)Nc2ccccc12
InChI:InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
InChIKey:TXJUTRJFNRYTHH-UHFFFAOYAD