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| CAS No.: | 13129-23-2 |
|---|---|
| Name: | Methyl furan-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C6H6O3 |
| Molecular Weight: | 126.112 |
| Synonyms: | 3-Furoicacid, methyl ester (6CI,7CI,8CI);3-(Methoxycarbonyl)furan;Methyl3-furancarboxylate;Methyl 3-furoate;NSC 305748; |
| EINECS: | 215-614-6 |
| Density: | 1.145 g/cm3 |
| Melting Point: | 64-67 °C |
| Boiling Point: | 160 °C at 760 mmHg |
| Flash Point: | 47.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | Colorless oil |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R20/21/22; R36/37/38 |
| PSA: | 39.44000 |
| LogP: | 1.06620 |
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Specification
The 3-Furancarboxylic acid,methyl ester, with the CAS registry number 13129-23-2, is also known as Methyl 3-furoate. This chemical's molecular formula is C6H6O3 and molecular weight is 126.11. What's more, its systematic name is Methyl furan-3-carboxylate.
Physical properties of 3-Furancarboxylic acid,methyl ester are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.47; (6)ACD/BCF (pH 7.4): 5.47; (7)ACD/KOC (pH 5.5): 117.48; (8)ACD/KOC (pH 7.4): 117.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 30.32 cm3; (15)Molar Volume: 110.1 cm3; (16)Polarizability: 12.02×10-24 cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 47.3 °C; (20)Enthalpy of Vaporization: 39.66 kJ/mol; (21)Boiling Point: 160 °C at 760 mmHg; (22)Vapour Pressure: 2.44 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=COC=C1
(2)InChI: InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
(3)InChIKey: ZKHQSQYLKSSYIP-UHFFFAOYSA-N