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| CAS No.: | 614-98-2 |
|---|---|
| Name: | ETHYL 3-FUROATE |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C7H8O3 |
| Molecular Weight: | 140.139 |
| Synonyms: | 3-Furoicacid, ethyl ester (6CI,7CI,8CI);Ethyl 3-furancarboxylate;Ethyl 3-furoate;NSC349939; |
| EINECS: | 210-403-5 |
| Density: | 1.106 g/cm3 |
| Boiling Point: | 184.8 °C at 760 mmHg |
| Flash Point: | 60.4 °C |
| Appearance: | clear slightly yellow to yellow liquid |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| Transport Information: | UN 3272 |
| PSA: | 39.44000 |
| LogP: | 1.45630 |
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Specification
The systematic name of 3-Furancarboxylic acid,ethyl ester is ethyl furan-3-carboxylate. With the CAS registry number 614-98-2 and EINECS 210-403-5, it is also named as Ethyl 3-furoate. The product's categories are Aromatic Esters; API Intermediates; Building Blocks; Furans; Heterocyclic Building Blocks. It is clear slightly yellow to yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.87; (6)ACD/BCF (pH 7.4): 13.87; (7)ACD/KOC (pH 5.5): 228.57; (8)ACD/KOC (pH 7.4): 228.57; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 34.95 cm3; (15)Molar Volume: 126.6 cm3; (16)Polarizability: 13.85×10-24 cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 60.4 °C; (20)Enthalpy of Vaporization: 42.1 kJ/mol; (21)Boiling Point: 184.8 °C at 760 mmHg; (22)Vapour Pressure: 0.719 mmHg at 25°C.
Preparation of 3-Furancarboxylic acid,ethyl ester: It can be obtained by 5-acetoxy-4,5-dihydro-furan-3-carboxylic acid ethyl ester. This reaction needs reagent gl. acetic acid by heating. The reaction time is 40 hours. The yield is 44%.
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Uses of 3-Furancarboxylic acid,ethyl ester: It can react with 1,1,1,4,4,4-hexafluoro-but-2-yne to get 5,6-bis-trifluoromethyl-7-oxa-bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid ethyl ester. This reaction needs solvent CH2Cl2 at ambient temperature. The reaction time is 15 days. The yield is 88%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)c1ccoc1
2. InChI:InChI=1/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
3. InChIKey:LOFDXZJSDVCYAS-UHFFFAOYAZ