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Name |
4-Oxo-4-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)-2-butenoic acid |
EINECS | N/A |
CAS No. | 26518-87-6 | Density | 1.432 g/cm3 |
PSA | 92.70000 | LogP | 0.97900 |
Solubility | N/A | Melting Point |
268-269 °C |
Formula | C12H9NO5 | Boiling Point | 558.6 °C at 760 mmHg |
Molecular Weight | 247.207 | Flash Point | 291.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2H-1,4-Benzoxazine-6-crotonicacid, 3,4-dihydro-g,3-dioxo- (8CI); |
This chemical is called 4-Oxo-4-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)-2-butenoic acid, and it can also be named as 2-Butenoic acid, 4-(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)-4-oxo-. With the molecular formula of C12H9NO5, its molecular weight is 247.20. The CAS registry number of this chemical is 26518-87-6.
Other characteristics of the 4-Oxo-4-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)-2-butenoic acid can be summarised as followings: (1)ACD/LogP: 0.46; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.91 Å2; (11)Index of Refraction: 1.609; (12)Molar Refractivity: 59.81 cm3; (13)Molar Volume: 172.6 cm3; (14)Polarizability: 23.71×10-24cm3; (15)Surface Tension: 59.6 dyne/cm; (16)Density: 1.432 g/cm3; (17)Flash Point: 291.7 °C; (18)Enthalpy of Vaporization: 88.46 kJ/mol; (19)Boiling Point: 558.6 °C at 760 mmHg; (20)Vapour Pressure: 2.58E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)\C=C\C(=O)c2ccc1OCC(=O)Nc1c2
2.InChI: InChI=1/C12H9NO5/c14-9(2-4-12(16)17)7-1-3-10-8(5-7)13-11(15)6-18-10/h1-5H,6H2,(H,13,15)(H,16,17)/b4-2+
3.InChIKey: PKUSHMFPTILMCD-DUXPYHPUBW