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5-Formylbenzo[1,3]dioxole-4-carboxylic acid ethyl ester

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Name

5-Formylbenzo[1,3]dioxole-4-carboxylic acid ethyl ester

EINECS N/A
CAS No. 75267-17-3 Density 1.333 g/cm3
PSA 61.83000 LogP 1.40450
Solubility N/A Melting Point N/A
Formula C11H10O5 Boiling Point 383.6 °C at 760 mmHg
Molecular Weight 222.197 Flash Point 228.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 75267-17-3 (5-formyl-benzo[1,3]dioxole-4-carboxylic acid ethyl ester) Hazard Symbols N/A
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;

Article Data 2

5-Formylbenzo[1,3]dioxole-4-carboxylic acid ethyl ester 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

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