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| CAS No.: | 862599-47-1 |
|---|---|
| Name: | Ethyl 2-chloro-1,3-oxazole-5-carboxylate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H6ClNO3 |
| Molecular Weight: | 175.572 |
| Synonyms: | Ethyl2-chloro-oxazole-5-carboxylate; |
| Density: | 1.332 g/cm3 |
| Boiling Point: | 254.1 °C at 760 mmHg |
| Flash Point: | 107.5 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 52.33000 |
| LogP: | 1.50470 |
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Specification
The 5-Oxazolecarboxylicacid, 2-chloro-, ethyl ester, with the CAS registry number of 862599-47-1, is also known as Ethyl 2-chloro-1, 3-oxazole-5-carboxylate. It belongs to the product categories of Blocks; Carboxes; Oxazoles; Building Blocks; Oxazole. This chemical's molecular formula is C6H6ClNO3 and molecular weight is 175.56974. What's more, its systematic name is called Ethyl 2-chlorooxazole-5-carboxylate. In addition, it should be refrigerated preservation.
Physical properties about 5-Oxazolecarboxylicacid, 2-chloro-, ethyl ester are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 52.33 Å2; (9)Index of Refraction: 1.487; (10)Molar Refractivity: 37.94 cm3; (11)Molar Volume: 131.8 cm3; (12)Polarizability: 15.04×10-24 cm3; (13)Surface Tension: 42.1 dyne/cm; (14)Density: 1.332 g/cm3; (15)Flash Point: 107.5 °C; (16)Enthalpy of Vaporization: 49.15 kJ/mol; (17)Boiling Point: 254.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0176 mmHg at 25°C.
Preparation: this chemical is prepared by reaction from Oxazole-5-carboxylic acid ethyl ester. The reaction needs reagent LiHMDS and Hexachloroethane. Meanwhile, it needs solvent Tetrahydrofuran. This reaction needs two steps, the reaction conditions are 1.) -42 °C, 30 minutes; 2.) 20 °C, 42 hours. The yield is about 67%.
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You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cnc(o1)Cl
(2) InChI: InChI=1/C6H6ClNO3/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
(3) InChIKey: ZFLDTEIDAGWEEI-UHFFFAOYAD