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| CAS No.: | 2810-04-0 |
|---|---|
| Name: | Ethyl 2-thiophenecarboxylate |
| Article Data: | 71 |
| Molecular Structure: | |
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| Formula: | C7H8O2S |
| Molecular Weight: | 156.205 |
| Synonyms: | 2-(Ethoxycarbonyl)thiophene;2-Thienylcarboxylic acid ethyl ester;Ethyl 2-thenoate;Ethyl thiophen-2-carboxylate;NSC 39455; |
| EINECS: | 220-554-9 |
| Density: | 1.162 g/cm3 |
| Melting Point: | 0oC ( 32.00oCF) |
| Boiling Point: | 218.7 °C at 760 mmHg |
| Flash Point: | 86.1 °C |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 54.54000 |
| LogP: | 1.92480 |
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Specification
This chemical is called Ethyl 2-thenoate, and its CAS registry number is 2810-04-0. With the molecular formula of C7H8O2S, its molecular weight is 156.20. Additionally, its product categories are Pharmaceutical Intermediates; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Thiophenes. In addition, this chemical should be sealed in the cool and dry place. Avoid contacting with skin and eyes if you use it.
Other characteristics of the Ethyl 2-thenoate can be summarised as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.74; (6)ACD/BCF (pH 7.4): 34.74; (7)ACD/KOC (pH 5.5): 441.08; (8)ACD/KOC (pH 7.4): 441.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 41.04 cm3; (15)Molar Volume: 133.3 cm3; (16)Polarizability: 16.27×10-24cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.171 g/cm3; (19)Flash Point: 86.1 °C; (20)Enthalpy of Vaporization: 45.51 kJ/mol; (21)Boiling Point: 218.7 °C at 760 mmHg; (22)Vapour Pressure: 0.124 mmHg at 25°C.
Production method of this chemical: The Ethyl 2-thenoate could be obtained by the reactants of thiophene-2-carbaldehyde and ethanol. This reaction needs the catalyst of RhH(CO)(PPh3)3. The yield is 25 %. In addition, this reaction should be taken for 504 hours.
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Uses of this chemical: The Ethyl 2-thenoate could react with 1-thiophen-2-yl-ethanone, and obtain the 1,3-di-thiophen-2-yl-propane-1,3-dione. This reaction needs the solvent of NaOEt, ethanol. The yield is 88 %. In addition, this reaction should be taken for 0.5 hour at the temperature of 155 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1sccc1
2.InChI: InChI=1/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
3.InChIKey: JZGZKRJVTIRPOK-UHFFFAOYAU