Ethyl 2-benzyl-1,3-dithiane-2-carboxylate

Base Information

• Chemical Name: Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
• CAS No.: 4882-96-6
• Molecular Formula: C14H18 O2 S2
• Molecular Weight: 282.428
• NSC Number: 193345
• UNII: UP8RWN6MB4
• DSSTox Substance ID: DTXSID70197613
• Wikidata: Q83070435
• Mol file: 4882-96-6.mol

Synonyms:Ethyl 2-benzyl-1,3-dithiane-2-carboxylate;4882-96-6;UP8RWN6MB4;UNII-UP8RWN6MB4;NSC193345;NSC 193345;NSC-193345;SCHEMBL7277882;DTXSID70197613;YYXSFSVKRRCXMQ-UHFFFAOYSA-N;2-Benzyl-2-ethoxycarbonyl-1,3-dithiane;M-DITHIANE-2-CARBOXYLIC ACID, 2-BENZYL-, ETHYL ESTER;1,3-Dithiane-2-carboxylic acid, 2-(phenylmethyl)-, ethyl ester

Chemical Property of Ethyl 2-benzyl-1,3-dithiane-2-carboxylate

Chemical Property:

• Vapor Pressure: 1.59E-06mmHg at 25°C
• Boiling Point: 397.4°C at 760 mmHg
• Flash Point: 189°C
• Density: 1.195g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 282.07482216
• Heavy Atom Count: 18
• Complexity: 269

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(SCCCS1)CC2=CC=CC=C2

Technology Process of Ethyl 2-benzyl-1,3-dithiane-2-carboxylate

There total 2 articles about Ethyl 2-benzyl-1,3-dithiane-2-carboxylate 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: 74.0%

ethyl 1,3-dithiane-2-carboxylate (20462-00-4) + benzyl bromide (100-39-0) → 2-Benzyl-1,3-dithian-2-carbonsaeure-ethylester (4882-96-6)

Guidance literature:

With potassium carbonate; Aliquat 336; In toluene; at 60 ℃; for 5h;

Reference yield: 65.0%

ethyl 1,3-dithiane-2-carboxylate (20462-00-4) + benzyl chloride (100-44-7) → 2-Benzyl-1,3-dithian-2-carbonsaeure-ethylester (4882-96-6)

Guidance literature:

With Aliquat 336; potassium carbonate; In toluene; at 60 ℃; for 5h;

Reference yield:

2-Benzyl-1,3-dithian-2-carbonsaeure-ethylester (4882-96-6) → ethyl 3-phenylpyruvate (6613-41-8)

Guidance literature:

With N-Bromosuccinimide; In water; acetone;

DOI:10.1055/s-1969-34190

upstream raw materials:

ethyl 1,3-dithiane-2-carboxylate

benzyl bromide

benzyl chloride

Downstream raw materials:

ethyl 3-phenylpyruvate