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CAS No.: | 72030-87-6 |
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Name: | 5-(4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H10N2O5 |
Molecular Weight: | 262.22 |
Synonyms: | Ethyl 5-(4-nitrophenyl)oxazole-4-carboxylate |
Density: | 1.331 g/cm3 |
Boiling Point: | 439.895 °C at 760 mmHg |
Flash Point: | 219.841 °C |
Hazard Symbols: | Xi |
PSA: | 98.15000 |
LogP: | 2.94970 |
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This chemical is called Ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate, and it can also be named as 4-Oxazolecarboxylic acid, 5-(4-nitrophenyl)-, ethyl ester. With the molecular formula of C12H10N2O5, its molecular weight is 262.22. The CAS registry number of this chemical is 72030-87-6. Additionally, its product categories are Blocks; Carboxes; Oxazoles.
Other characteristics of the Ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate can be summarised as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 147; (8)ACD/KOC (pH 7.4): 147; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.15 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 64.187 cm3; (15)Molar Volume: 196.978 cm3; (16)Polarizability: 25.446×10-24cm3; (17)Surface Tension: 51.969 dyne/cm; (18)Density: 1.331 g/cm3; (19)Flash Point: 219.841 °C; (20)Enthalpy of Vaporization: 69.693 kJ/mol; (21)Boiling Point: 439.895 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c2ncoc2c1ccc(cc1)[N+]([O-])=O
2.InChI: InChI=1/C12H10N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
3.InChIKey: WFXGNVYQHVQFKU-UHFFFAOYAM