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26518-87-6

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Basic Information
CAS No.: 26518-87-6
Name: 4-OXO-4-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL)-2-BUTENOIC ACID
Molecular Structure:
Molecular Structure of 26518-87-6 (4-OXO-4-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL)-2-BUTENOIC ACID)
Formula: C12H9NO5
Molecular Weight: 247.207
Synonyms: 2H-1,4-Benzoxazine-6-crotonicacid, 3,4-dihydro-g,3-dioxo- (8CI);
Density: 1.432 g/cm3
Melting Point: 268-269 °C
Boiling Point: 558.6 °C at 760 mmHg
Flash Point: 291.7 °C
PSA: 92.70000
LogP: 0.97900
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Specification

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