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| CAS No.: | 127919-32-8 |
|---|---|
| Name: | ETHYL 5-(4'-BROMOPHENYL)-1,3-OXAZOLE-4-CARBOXYLATE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C12H10BrNO3 |
| Molecular Weight: | 296.12 |
| Synonyms: | ETHYL 5-(4-BROMOPHENYL)-1,3-OXAZOLE-4-CARBOXYLATE;5-(4-BROMO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;Ethyl 5-(4-broMophenyl)oxazole-4-carboxylate;Ethyl5-(4-broMophenyl)-1,3-oxazole |
| Density: | 1.47 g/cm3 |
| Boiling Point: | 409.6 °C at 760 mmHg |
| Flash Point: | 201.5 °C |
| PSA: | 52.33000 |
| LogP: | 3.28080 |
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Specification
The 4-Oxazolecarboxylicacid, 5-(4-bromophenyl)-, ethyl ester, with CAS registry number 127919-32-8, has the systematic name of ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate. Besides this, it is also called 5-(4-Bromo-phenyl)-oxazole-4-carboxylic acid ethyl ester. And the chemical formula of this chemical is C12H10BrNO3.
Physical properties of 4-Oxazolecarboxylicacid, 5-(4-bromophenyl)-, ethyl ester: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 71.26; (6)ACD/BCF (pH 7.4): 71.26; (7)ACD/KOC (pH 5.5): 737.73; (8)ACD/KOC (pH 7.4): 737.73; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 65.33 cm3; (15)Molar Volume: 201.3 cm3; (16)Polarizability: 25.89×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 201.5 °C; (20)Enthalpy of Vaporization: 66.18 kJ/mol; (21)Boiling Point: 409.6 °C at 760 mmHg; (22)Vapour Pressure: 6.43E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2ncoc2c1ccc(Br)cc1
(2)InChI: InChI=1/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
(3)InChIKey: IFMPSXDSMLDCNJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
(5)Std. InChIKey: IFMPSXDSMLDCNJ-UHFFFAOYSA-N