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| CAS No.: | 75267-17-3 |
|---|---|
| Name: | 5-formyl-benzo[1,3]dioxole-4-carboxylic acid ethyl ester |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C11H10O5 |
| Molecular Weight: | 222.197 |
| Synonyms: | ethyl 5-formyl-1,3-benzodioxole-4-carboxylate;1,3-benzodioxole-4-carboxylic acid, 5-formyl-, ethyl ester;Ethyl 5-formyl-1,3-benzodioxole-4-carboxylate;Ethyl-5-formyl-1,3-benzodioxol-4-carboxylat; |
| Density: | 1.333 g/cm3 |
| Boiling Point: | 383.6 °C at 760 mmHg |
| Flash Point: | 228.1 °C |
| PSA: | 61.83000 |
| LogP: | 1.40450 |
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- Total:9 Page 1 of 1 1
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Specification
The 5-Formylbenzo[1,3]dioxole-4-carboxylic acid ethyl ester, with the CAS registry number 75267-17-3, has the systematic name of ethyl 5-formyl-1,3-benzodioxole-4-carboxylate. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C11H10O5.
The characteristics of 5-Formylbenzo[1,3]dioxole-4-carboxylic acid ethyl ester are as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.49; (6)ACD/BCF (pH 7.4): 2.49; (7)ACD/KOC (pH 5.5): 66.88; (8)ACD/KOC (pH 7.4): 66.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 55.57 cm3; (15)Molar Volume: 166.6 cm3; (16)Polarizability: 22.03×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.333 g/cm3; (19)Flash Point: 228.1 °C; (20)Enthalpy of Vaporization: 63.21 kJ/mol; (21)Boiling Point: 383.6 °C at 760 mmHg; (22)Vapour Pressure: 4.36E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1ccc2OCOc2c1C(=O)OCC
(2)InChI: InChI=1/C11H10O5/c1-2-14-11(13)9-7(5-12)3-4-8-10(9)16-6-15-8/h3-5H,2,6H2,1H3
(3)InChIKey: FYGHEHXHPSPGQI-UHFFFAOYAW