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| CAS No.: | 2037-95-8 |
|---|---|
| Name: | 2 H-1,3-BENZOXAZINE-2,4(3 H)-DIONE |
| Molecular Structure: | |
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| Formula: | C8H5NO3 |
| Molecular Weight: | 163.133 |
| Synonyms: | 1,3-Benzoxazine-2,4-dione;2,4-Dioxo-3,4-dihydro-2H-1,3-benzoxazine;3,4-Dihydro-1,3-benzoxazine-2,4-dione;3,4-Dihydro-1,3-benzoxazine-3,4-dione;4H-1,3-Benzoxazine-2,4(3H)-dione;Beaprine;Carbonylsalicylamide;Carsalam;NSC 36166;Oxophenhydroxazine;Ruhmal; |
| Density: | 1.402g/cm3 |
| Melting Point: | 228-232 °C(lit.) |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 63.07000 |
| LogP: | 0.48130 |
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Specification
The CAS register number of 2H-1,3-Benzoxazine-2,4(3H)-dione is 2037-95-8. It also can be called as 2,4-Dioxo-3,4-dihydro-2H-1,3-benzoxazine and the IUPAC name about this chemical is 1,3-benzoxazine-2,4-dione. The molecular formula about this chemical is C8H5NO3 and the molecular weight is 163.13. It belongs to the following product categories which include Benzoxazines; Building Blocks; Heterocyclic Building Blocks and so on.
Physical properties about 2H-1,3-Benzoxazine-2,4(3H)-dione are: (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): 2.82; (6)ACD/KOC (pH 5.5): 73.97; (7)ACD/KOC (pH 7.4): 72.74; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 39.02 cm3; (13)Molar Volume: 116.3 cm3; (14)Polarizability: 15.47x10-24cm3; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.402 g/cm3.
Preparation: this chemical can be prepared by 4-(4-chloro-phenylamino)-benzo[e][1,3]oxazin-2-one. This reaction will need reagent of conc. HCl and solvent of ethanol. The reaction time is 1.5 hours with reflux. The yield is about 44%.
![2H-1,3-Benzoxazine-2,4(3H)-dione can be prepared by 4-(4-chloro-phenylamino)-benzo[e][1,3]oxazin-2-one.](/UserFilesUpload/Preparation of 2H-1,3-Benzoxazine-2,4(3H)-dione.jpg)
Uses of 2H-1,3-Benzoxazine-2,4(3H)-dione: it can be used to produce 2-dimethylamino-3,3-dimethyl-10a-(2-propenyl)-3,10a-dihydro-imidazo[2,1-b]-1,3-benzoxazin-5-one and 4-dimethylamino-5,5-dimethyl-1,5-dihydro-imidazol-2-one with (3,3-dimethyl-3H-azirin-2-yl)-dimethyl-amine. This reaction will need solvent of acetonitrile. This reaction needs heating. The reaction time is 75 hours. The yield is about 74%.
![2H-1,3-Benzoxazine-2,4(3H)-dione can be used to produce 2-dimethylamino-3,3-dimethyl-10a-(2-propenyl)-3,10a-dihydro-imidazo[2,1-b]-1,3-benzoxazin-5-one and 4-dimethylamino-5,5-dimethyl-1,5-dihydro-imidazol-2-one with (3,3-dimethyl-3H-azirin-2-yl)-dimethyl-amine.](/UserFilesUpload/Uses of 2H-1,3-Benzoxazine-2,4(3H)-dione.jpg)
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it may cause damage to health. If you want to use it, wear suitable protective clothing. It is stable under normal temperature and pressure. If you want to store it, you should keep the container tightly sealed in dry, cool places.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2c(OC(=O)N1)cccc2
(2)InChI: InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
(3)InChIKey: OAYRYNVEFFWSHK-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
(5)Std. InChIKey: OAYRYNVEFFWSHK-UHFFFAOYSA-N
The toxicity data are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Journal of Pharmacy and Pharmacology. Vol. 15(Suppl), Pg. 97T, 1963. | |
| rat | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Chimica Therapeutica. Vol. 3, Pg. 100, 1968. | |
| rat | LD50 | oral | 750mg/kg (750mg/kg) | Journal of Pharmacy and Pharmacology. Vol. 15(Suppl), Pg. 97T, 1963. |