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| CAS No.: | 87590-41-8 |
|---|---|
| Name: | 5-ethoxy-1,3-benzodioxole |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.17 |
| Synonyms: | 5-Ethoxy-1,3-benzodioxole;Sesamol ethyl ether; |
| Density: | 1.177 g/cm3 |
| Boiling Point: | 231.7 °C at 760 mmHg |
| Flash Point: | 75.3 °C |
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Specification
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.
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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.
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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