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| CAS No.: | 81721-87-1 |
|---|---|
| Name: | 6-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE |
| Molecular Structure: | |
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|
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| Formula: | C8H6N2O4 |
| Molecular Weight: | 194.147 |
| Synonyms: | 6-Nitro-2h-1,4-benzoxazin-3(4h)-one;6-Nitro-4h-benzo[1,4]oxazin-3-one;SALOR-INT L168017-1EA; |
| Density: | 1.474 g/cm3 |
| Melting Point: | 236-240 °C |
| Boiling Point: | 424.3 °C at 760 mmHg |
| Flash Point: | 210.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 84.15000 |
| LogP: | 1.58690 |
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Specification
The CAS register number of 2H-1,4-Benzoxazin-3(4H)-one, 6-nitro- is 81721-87-1. It also can be called as 6-Nitro-4h-benzo[1,4]oxazin-3-one and the systematic name about this chemical is 6-nitro-2H-1,4-benzoxazin-3(4H)-one. The molecular formula about this chemical is C8H6N2O4 and the molecular weight is 194.14.
Physical properties about 2H-1,4-Benzoxazin-3(4H)-one, 6-nitro- are: (1)ACD/LogP: 1.04; (2)ACD/LogD (pH 5.5): 1.04; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 3.62; (5)ACD/BCF (pH 7.4): 3.62; (6)ACD/KOC (pH 5.5): 87.36; (7)ACD/KOC (pH 7.4): 87.35; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 75.36 Å2; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 45.44 cm3; (14)Molar Volume: 131.6 cm3; (15)Polarizability: 18.01x10-24cm3; (16)Surface Tension: 57.9 dyne/cm; (17)Density: 1.474 g/cm3; (18)Flash Point: 210.4 °C; (19)Enthalpy of Vaporization: 67.87 kJ/mol; (20)Boiling Point: 424.3 °C at 760 mmHg; (21)Vapour Pressure: 2.09E-07 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1OCC(=O)Nc1c2
(2)InChI: InChI=1/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
(3)InChIKey: UNYXDJBNODSRRC-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
(5)Std. InChIKey: UNYXDJBNODSRRC-UHFFFAOYSA-N