5-ethoxy-1,3-benzodioxole

This chemical is called 1,3-Benzodioxole, 5-ethoxy-, and its IUPAC name is 5-ethoxy-1,3-benzodioxole. With the molecular formula of C₉H₁₀O₃, its molecular weight is 166.17. The CAS registry number of this chemical is 87590-41-8.

Other characteristics of the 1,3-Benzodioxole, 5-ethoxy- can be summarised as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 48.93; (6)ACD/BCF (pH 7.4): 48.93; (7)ACD/KOC (pH 5.5): 563.63; (8)ACD/KOC (pH 7.4): 563.63; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 43.72 cm³; (15)Molar Volume: 141.1 cm³; (16)Polarizability: 17.33×10^-24cm³; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.177 g/cm³; (19)Flash Point: 75.3 °C; (20)Enthalpy of Vaporization: 44.94 kJ/mol; (21)Boiling Point: 231.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0931 mmHg at 25°C.

Production method of this chemical: The 1,3-Benzodioxole, 5-ethoxy- could be obtained by the reactants of benzo[1,3]dioxol-5-ol and iodoethane. This reaction needs the reagent of KOH, and the solvent of H₂O. The yield is 52 %. In addition, this reaction should be taken for 48 hours at the ambient temperature.

Uses of this chemical: The 5-bromo-6-ethoxy-benzo[1,3]dioxole could be obtained by the reactant of 1,3-Benzodioxole, 5-ethoxy-. This reaction needs the reagent of Br₂, and the solvent of CCl₄. The yield is 41 %. This reaction should be taken for 2 hours at the temperature of 0 °C.

You can still convert the following datas into molecular structure: 
1.SMILES: O1c2ccc(OCC)cc2OC1
2.InChI: InChI=1/C9H10O3/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5H,2,6H2,1H3
3.InChIKey: CNIRPXHIBAQPHX-UHFFFAOYAS