1,3-Benzodioxole-4-carboxylicacid, 5-formyl-, ethyl ester (75267-17-3)

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