(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic acid (38489-76-8)

The cas register number of (2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic acid is 38489-76-8. It also can be called as 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, (E)- and the Systematic name about this chemical is (2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid.

Physical properties about (2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic acid are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): -0.42; (4)ACD/BCF (pH 5.5): 3.47; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 39.77; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.76Ų; (12)Index of Refraction: 1.653; (13)Molar Refractivity: 49.86 cm³; (14)Molar Volume: 136.2 cm³; (15)Polarizability: 19.76x10^-24cm³; (16)Surface Tension: 65.4 dyne/cm; (17)Enthalpy of Vaporization: 64.08 kJ/mol; (18)Boiling Point: 361.5 °C at 760 mmHg; (19)Vapour Pressure: 7.39E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by benzo[1,3]dioxole-5-carbaldehyde and malonic acid. This reaction will need reagent pyridine. The reaction time is 4 hour(s) at Heating.

Uses of (2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic acid: it can be used to produce 3-benzo[1,3]dioxol-5-yl-acrylic acid butyl ester with 1-bromo-butane at Heating. This reaction will need reagent K₂CO₃, tetrabutylammonium bromide and solvent H₂O, benzene with reaction time of 6 hours. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\c1ccc2OCOc2c1
(2)InChI: InChI=1/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+
(3)InChIKey: QFQYZMGOKIROEC-DUXPYHPUBY
(4)Std. InChI: InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+
(5)Std. InChIKey: QFQYZMGOKIROEC-DUXPYHPUSA-N