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CAS No.: | 24698-77-9 |
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Name: | 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-, ETHYL ESTER |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H14O3 |
Molecular Weight: | 206.241 |
Synonyms: | 2-Chromancarboxylicacid, ethyl ester (7CI,8CI);2-Ethoxycarbonylchroman;Ethyl2-chromancarboxylate; |
Density: | 1.137 g/cm3 |
Boiling Point: | 299.888 °C at 760 mmHg |
Flash Point: | 121.838 °C |
PSA: | 35.53000 |
LogP: | 1.94330 |
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The CAS registry number of 2H-1-Benzopyran-2-carboxylicacid,3,4-dihydro-,ethyl ester is 24698-77-9. The systematic name is ethyl 3,4-dihydro-2H-chromene-2-carboxylate. In addition, the molecular formula is C12H14O3 and the molecular weight is 206.24. It is also called ethyl chromane-2-carboxylate. What's more, it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 72; (5)ACD/BCF (pH 7.4): 72; (6)ACD/KOC (pH 5.5): 745; (7)ACD/KOC (pH 7.4): 745; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.525; (12)Molar Refractivity: 55.616 cm3; (13)Molar Volume: 181.425 cm3; (14)Polarizability: 22.048 ×10-24cm3; (15)Surface Tension: 40.102 dyne/cm; (16)Density: 1.137 g/cm3; (17)Flash Point: 121.838 °C; (18)Enthalpy of Vaporization: 53.992 kJ/mol; (19)Boiling Point: 299.888 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation of 2H-1-Benzopyran-2-carboxylicacid,3,4-dihydro-,ethyl ester: it can be prepared by chroman-2-carboxylic acid and ethanol. This reaction will need reagent H2SO4 and solvent CH2Cl2. The reaction time is 21 hours by heating. The yield is about 93%.
Uses of 2H-1-Benzopyran-2-carboxylicacid,3,4-dihydro-,ethyl ester: it can be used to get ethyl 2,3-dihydrobenzopyran-(2R)-carboxylate. This reaction will need solvent H2O. The yield is about 45%.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)C1CCc2ccccc2O1
(2)InChI: InChI=1/C12H14O3/c1-2-14-12(13)11-8-7-9-5-3-4-6-10(9)15-11/h3-6,11H,2,7-8H2,1H3
(3)InChIKey: PSOZUQKKUGXCEN-UHFFFAOYAB