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| CAS No.: | 134997-87-8 |
|---|---|
| Name: | 3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-6-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C9H7NO4 |
| Molecular Weight: | 193.159 |
| Synonyms: | 3-Oxo-2H,4H-benzo[e]1,4-oxazaperhydroine-6-carboxylic acid; |
| Density: | 1.459 g/cm3 |
| Melting Point: | 310-314 °C |
| Boiling Point: | 471.4 °C at 760 mmHg |
| Flash Point: | 238.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 75.63000 |
| LogP: | 0.85370 |
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Specification
The 2H-1,4-Benzoxazine-6-carboxylicacid, 3,4-dihydro-3-oxo-, with the CAS registry number of 134997-87-8, is also known as 3-Oxo-2H,4H-benzo[e]1,4-oxazaperhydroine-6-carboxylic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C9H7NO4 and molecular weight is 193.16. What's more, its systematic name is 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
Physical properties about the 2H-1,4-Benzoxazine-6-carboxylicacid, 3,4-dihydro-3-oxo- are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.92; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.608; (12)Molar Refractivity: 45.82 cm3; (13)Molar Volume: 132.3 cm3; (14)Surface Tension: 58.8 dyne/cm; (15)Density: 1.459 g/cm3; (16)Flash Point: 238.9 °C; (17)Enthalpy of Vaporization: 77.34 kJ/mol; (18)Boiling Point: 471.4 °C at 760 mmHg; (19)Vapour Pressure: 1.09E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccc1OCC(=O)Nc1c2
(2) InChI: InChI=1/C9H7NO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
(3) InChIKey: CIYUDMUBYRVMLP-UHFFFAOYAL