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CAS No.: | 50551-58-1 |
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Name: | ETHYL 7-METHOXYBENZOFURAN-2-CARBOXYLATE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C12H12O4 |
Molecular Weight: | 220.225 |
Synonyms: | 2-Ethoxycarbonyl-7-methoxybenzofuran;7-Methoxy-2-benzofurancarboxylic acid ethyl ester;Ethyl 7-methoxycoumarilate;7-Methoxybenzofuran-2-carboxylic acid ethyl ester; |
Density: | 1.192 g/cm3 |
Melting Point: | 85-90 °C |
Boiling Point: | 316.2 °C at 760 mmHg |
Flash Point: | 145 °C |
Appearance: | yellow crystals |
Safety: | 24/25 |
PSA: | 48.67000 |
LogP: | 2.61810 |
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The 2-Benzofurancarboxylicacid, 7-methoxy-, ethyl ester, with the CAS registry number 50551-58-1, is also known as 7-Methoxybenzo[b]furan-2-carboxylic acid ethyl ester. This chemical's molecular formula is C12H12O4 and molecular weight is 220.2213. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 7-methoxy-1-benzofuran-2-carboxylate. It is yellow crystals and when you are dealing with this chemical, you should avoid contacting with skin and eyes.
Physical properties about 2-Benzofurancarboxylicacid, 7-methoxy-, ethyl ester are: (1)ACD/LogP: 2.87; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.28; (6)ACD/BCF (pH 7.4): 89.28; (7)ACD/KOC (pH 5.5): 866.85; (8)ACD/KOC (pH 7.4): 866.85; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.67 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 59.47 cm3; (15)Molar Volume: 184.7 cm3; (16)Polarizability: 23.57×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 145 °C; (20)Enthalpy of Vaporization: 55.75 kJ/mol; (21)Boiling Point: 316.2 °C at 760 mmHg; (22)Melting Point: 85-90 °C; (23)Vapour Pressure: 0.000418 mmHg at 25 °C.
Preparation of 2-Benzofurancarboxylicacid, 7-methoxy-, ethyl ester: this chemical can be prepared by (2-Formyl-6-methoxy-phenoxy)-acetic acid ethyl ester. This reaction needs reagent P(MeNCH2CH2)3N and solvent Ethanol at temperature of 70 °C. The reaction time is 3 hours. The yield is 98%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c2oc1c(OC)cccc1c2
(2) InChI: InChI=1/C12H12O4/c1-3-15-12(13)10-7-8-5-4-6-9(14-2)11(8)16-10/h4-7H,3H2,1-2H3
(3) InChIKey: SXCMZYVXJUJIDJ-UHFFFAOYAB