Benzenecarbothioic acid, S-dodecyl ester

Base Information

• Chemical Name: Benzenecarbothioic acid, S-dodecyl ester
• CAS No.: 86763-30-6
• Molecular Formula: C19H30OS
• Molecular Weight: 306.513
• DSSTox Substance ID: DTXSID30464176
• Nikkaji Number: J1.432.373B
• Wikidata: Q82289400
• Mol file: 86763-30-6.mol

Synonyms:Benzenecarbothioic acid, S-dodecyl ester;S-dodecyl benzothioate;86763-30-6;DTXSID30464176

Chemical Property of Benzenecarbothioic acid, S-dodecyl ester

Chemical Property:

• XLogP3: 7.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 306.20173675
• Heavy Atom Count: 21
• Complexity: 246

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCSC(=O)C1=CC=CC=C1

Technology Process of Benzenecarbothioic acid, S-dodecyl ester

There total 17 articles about Benzenecarbothioic acid, S-dodecyl 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: 94.0%

2,4,6-trichlorophenyl benzoate (24003-11-0) + 1-dodecylthiol (112-55-0) → S-(n-dodecyl) benzothioate (86763-30-6)

Guidance literature:

With potassium phosphate; In N,N-dimethyl-formamide; at 60 ℃; for 12h; Inert atmosphere;

DOI:10.1021/ol302593z

Reference yield: 92.0%

iodobenzene (591-50-4) + chromium(0) hexacarbonyl (199620-14-9,13007-92-6) + 1-dodecylthiol (112-55-0) → S-(n-dodecyl) benzothioate (86763-30-6)

Guidance literature:

With potassium carbonate; nickel dichloride; In acetonitrile; at 70 ℃; for 1.5h;

DOI:10.1039/c5nj00655d

Reference yield: 92.0%

benzaldehyde (100-52-7) + 1-dodecylthiol (112-55-0) → S-(n-dodecyl) benzothioate (86763-30-6)

Guidance literature:

With tert.-butylhydroperoxide; copper(l) chloride; In water; at 100 ℃; for 0.0833333h; Temperature; Time; Catalytic behavior; Microwave irradiation; Sealed tube;

DOI:10.1002/jccs.201700045

upstream raw materials:

benzoic acid

1-dodecylthiol

1-dodecylbromide

iodobenzene

Downstream raw materials:

didodecyl sulfide

1-dodecylthiol

benzaldehyde

Refernces

• 1、 Xuan, Maojie,Lu, Chunlei,Liu, Meina,Lin, Bo-Lin. "Air-Tolerant Direct Thiol Esterification with Carboxylic Acids Using Hydrosilane via Simple Inorganic Base Catalysis". . p. 7694 - 7701. Retrieved 2019/06/27.
• 2、 Liao, Yen-Sen,Liang, Chien-Fu. "One-pot synthesis of thioesters with sodium thiosulfate as a sulfur surrogate under transition metal-free conditions". . p. 1871 - 1881. Retrieved 2018/03/23.