Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester

Base Information

Chemical Name:Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester
CAS No.:88939-65-5
Molecular Formula:C12H14O2S2
Molecular Weight:254.374
Hs Code.:
DSSTox Substance ID:DTXSID40473214
Nikkaji Number:J465.389K
Wikidata:Q82302478

Synonyms:88939-65-5;Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester;DTXSID40473214;2-(1,3-Dithian-2-yl)benzoic acid methyl ester

Suppliers and Price of Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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price

Total 1 raw suppliers

Chemical Property of Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester

Chemical Property:

XLogP3:3.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:254.04352203
Heavy Atom Count:16
Complexity:239

Purity/Quality:: 85.0-99.8% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC(=O)C1=CC=CC=C1C2SCCCS2

Technology Process of Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl ester

There total 2 articles about Benzoic acid, 2-(1,3-dithian-2-yl)-, methyl 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: 54.0%

: 109-80-8
1.3-propanedithiol

: 4122-56-9
methyl o-formylbenzoate

: 88939-65-5
methyl 2-(1,3-dithian-2-yl)benzoate

Guidance literature:: With toluene-4-sulfonic acid; In benzene; for 12h; Heating;

Reference yield:

: 119-67-5
o-carboxybenzaldehyde

: 88939-65-5
methyl 2-(1,3-dithian-2-yl)benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 45 percent / NEt₃ / CH₂Cl₂ / 2 h / Ambient temperature

2: 54 percent / TsOH / benzene / 12 h / Heating

With toluene-4-sulfonic acid; triethylamine; In dichloromethane; benzene;

Reference yield: 83.0%

: 88939-65-5
methyl 2-(1,3-dithian-2-yl)benzoate

: 2-(ethoxymethoxy)benzaldehyde

: 3-(2-(ethoxymethoxy)phenyl)spiro[isochromane-4,2′-[1,3]dithian]-1-one

Guidance literature:: methyl 2-(1,3-dithian-2-yl)benzoate; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 ℃; for 0.333333h; Inert atmosphere;

2-(ethoxymethoxy)benzaldehyde; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Inert atmosphere;
DOI:10.1021/acs.joc.9b01796