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Name |
Benzoic acid, 2-[(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)carbonyl]- |
EINECS | N/A |
CAS No. | 26513-80-4 | Density | 1.412 g/cm3 |
PSA | 92.70000 | LogP | 2.08470 |
Solubility | N/A | Melting Point |
172-173° |
Formula | C16H11NO5 | Boiling Point | 631.8 °C at 760 mmHg |
Molecular Weight | 297.267 | Flash Point | 335.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
Benzoicacid, o-[(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)carbonyl]- (8CI);2-[(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzoic acid; |
This chemical is called Benzoic acid, 2-[(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)carbonyl]-, and its systematic name is 2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzoic acid. With the molecular formula of C16H11NO5, its molecular weight is 296.25. The CAS registry number of this chemical is 26513-80-4.
Other characteristics of the Benzoic acid, 2-[(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)carbonyl]- can be summarised as followings: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.09; (4)ACD/LogD (pH 7.4): -2.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 75.62 cm3; (15)Molar Volume: 210.4 cm3; (16)Polarizability: 29.97×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.412 g/cm3; (19)Flash Point: 335.9 °C; (20)Enthalpy of Vaporization: 98.2 kJ/mol; (21)Boiling Point: 631.8 °C at 760 mmHg; (22)Vapour Pressure: 7.87E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1ccccc1C(=O)c3ccc2OCC(=O)Nc2c3
2.InChI: InChI=1/C16H11NO5/c18-14-8-22-13-6-5-9(7-12(13)17-14)15(19)10-3-1-2-4-11(10)16(20)21/h1-7H,8H2,(H,17,18)(H,20,21)
3.InChIKey: FPGWDOSSOOODIX-UHFFFAOYAM