Ethyl 4-phenylsulfanylbenzoate

Base Information

• Chemical Name: Ethyl 4-phenylsulfanylbenzoate
• CAS No.: 10129-07-4
• Molecular Formula: C15H14 O2 S
• Molecular Weight: 258.341
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80574638
• Nikkaji Number: J2.394.954G
• Wikidata: Q82463763
• Mol file: 10129-07-4.mol

Synonyms:10129-07-4;ETHYL 4-PHENYLSULFANYLBENZOATE;4-phenylsulfanylbenzoic acid ethyl ester;Benzoic acid, 4-(phenylthio)-, ethyl ester;Ethyl 4-(phenylsulfanyl)benzoate;SCHEMBL20544907;DTXSID80574638;ETHYL4-PHENYLSULFANYLBENZOATE

Chemical Property of Ethyl 4-phenylsulfanylbenzoate

Chemical Property:

• Boiling Point: 163 °C(Press: 1 Torr)
• PSA: 51.60000
• Density: 1.19±0.1 g/cm3(Predicted)
• LogP: 4.01450
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 258.07145086
• Heavy Atom Count: 18
• Complexity: 253

Purity/Quality:

98%,99%, ^*data from raw suppliers

ETHYL-4-PHENYLSULFANYLBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)SC2=CC=CC=C2

Technology Process of Ethyl 4-phenylsulfanylbenzoate

There total 22 articles about Ethyl 4-phenylsulfanylbenzoate 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: 98.0%

(4-(ethoxycarbonyl)phenyl)zinc chloride (261516-38-5) + N-phenylthiophthalimide (14204-27-4) → 4-(phenylsulfanyl)benzoic acid ethyl ester (10129-07-4)

Guidance literature:

With copper(II) acetate monohydrate; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1002/chem.201806261

Reference yield: 97.0%

4-iodobenzoic acid ethyl ester (51934-41-9) + thiophenol (108-98-5) → 4-(phenylsulfanyl)benzoic acid ethyl ester (10129-07-4)

Guidance literature:

With pyridine; zinc; Karstedt’s catalyst; In acetonitrile; at 80 ℃; for 10h;

DOI:10.1021/ol062344l

Reference yield: 97.0%

indium(III) benzenethiolate + p-(ethoxycarbonyl)phenyl triflate (125261-30-5) → 4-(phenylsulfanyl)benzoic acid ethyl ester (10129-07-4)

Guidance literature:

With palladium diacetate; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In N,N-dimethyl-formamide; at 100 ℃; for 4h; Inert atmosphere;

DOI:10.1021/jo801169h

upstream raw materials:

thiophenol

p-aminoethylbenzoate

4-iodobenzoic acid ethyl ester

Ethyl 4-bromobenzoate

Downstream raw materials:

4-(phenylthio)benzoic acid

p-Phenylmercapto-N-methylbenzamid

4-(phenylthio)benzohydroxamic acid

4-ethoxycarbonylphenyl(phenyl)sulfoxide