1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester

Base Information

• Chemical Name: 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester
• CAS No.: 117666-92-9
• Molecular Formula: C₁₀H₁₀O₃S
• Molecular Weight: 210.254
• DSSTox Substance ID: DTXSID40151863
• Nikkaji Number: J344.382E
• Wikidata: Q83018412
• Mol file: 117666-92-9.mol

Synonyms:BRN 3610933;Ethyl 1,3-benzodioxle-5-carbothioate;1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester;117666-92-9;DTXSID40151863;LS-34642;1,3-Benzodioxole-5-carbothioic acid O-ethyl ester

Chemical Property of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester

Chemical Property:

• Vapor Pressure: 0.00347mmHg at 25°C
• Boiling Point: 291.1°Cat760mmHg
• Flash Point: 129.8°C
• Density: 1.29g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 210.03506535
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=S)C1=CC2=C(C=C1)OCO2

Technology Process of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester

There total 1 articles about 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethyl benzo[d][1,3]dioxole-5-carbimidate (55308-42-4) → Benzo[1,3]dioxole-5-carbothioic acid O-ethyl ester (117666-92-9)

Guidance literature:

With Dowex 50W-X₈; hydrogen sulfide; In methanol; at -30 ℃;

DOI:10.1021/jo00301a025

Reference yield:

Benzo[1,3]dioxole-5-carbothioic acid O-ethyl ester (117666-92-9) + N-phenylmethyl(2-chloropyridyl)methylidene amine → 8-Benzo[1,3]dioxol-5-yl-7-phenyl-9-thia-1,6-diaza-benzocycloheptene

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, hexane, -78 deg C, 15 min, 2.) THF, hexane, reflux, 2 h;

DOI:10.1055/s-1996-4329

Reference yield:

Benzo[1,3]dioxole-5-carbothioic acid O-ethyl ester (117666-92-9) + (1-Benzyl-piperidin-4-ylidene)-(2-chloro-pyridin-3-yl)-amine → 9-Benzo[1,3]dioxol-5-yl-7-benzyl-5,6,7,8-tetrahydro-1,7,10-triaza-anthracene

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, -78 deg C, 10 min, 2.) THF, a) from -78 to 20 deg C, b) reflux, 2 h;

DOI:10.1080/10426509708043495

upstream raw materials:

ethyl benzo[d][1,3]dioxole-5-carbimidate