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| CAS No.: | 4739-94-0 |
|---|---|
| Name: | ETHYL 1,4-BENZODIOXAN-2-CARBOXYLATE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C11H12O4 |
| Molecular Weight: | 208.214 |
| Synonyms: | 1,4-Benzodioxan-2-carboxylicacid, ethyl ester (7CI,8CI);2,3-Dihydro-1,4-benzodioxin-2-carboxylic acidethyl ester;Ethyl 1,4-benzodioxan-2-carboxylate;Ethyl1,4-benzodioxane-2-carboxylate;Ethyl 2,3-dihydro-1,4-benzodioxin-2-carboxylate; |
| Density: | 1.208 |
| Boiling Point: | 287.2 °C at 760 mmHg |
| Flash Point: | 123.6 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 44.76000 |
| LogP: | 1.38950 |
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Specification
The Ethyl 1,4-benzodioxan-2-carboxylate, with cas registry number 4739-94-0, has the systematic name of ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate. Besides this, it is also called 1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, ethyl ester. What's more, its refractive index is 1.523. This chemical is harmful if swallowed.
Physical properties about this chemical are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.47; (6)ACD/BCF (pH 7.4): 19.47; (7)ACD/KOC (pH 5.5): 291.4; (8)ACD/KOC (pH 7.4): 291.4; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 52.6 cm3; (15)Molar Volume: 172.4 cm3; (16)Polarizability: 20.85×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Enthalpy of Vaporization: 52.63 kJ/mol; (19)Vapour Pressure: 0.00252 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C1Oc2c(OC1)cccc2
(2)InChI: InChI=1/C11H12O4/c1-2-13-11(12)10-7-14-8-5-3-4-6-9(8)15-10/h3-6,10H,2,7H2,1H3
(3)InChIKey: DDIGEMWIKJMEIU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H12O4/c1-2-13-11(12)10-7-14-8-5-3-4-6-9(8)15-10/h3-6,10H,2,7H2,1H3
(5)Std. InChIKey: DDIGEMWIKJMEIU-UHFFFAOYSA-N