2-[(4-Chlorophenyl)methylsulfanyl]benzoate

Base Information

• Chemical Name: 2-[(4-Chlorophenyl)methylsulfanyl]benzoate
• CAS No.: 15887-84-0
• Molecular Formula: C14H10ClO2S-
• Molecular Weight: 278.75
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60426161
• Wikidata: Q82239128
• Mol file: 15887-84-0.mol

Synonyms:2-[(4-chlorophenyl)methylsulfanyl]benzoate;DTXSID60426161

Chemical Property of 2-[(4-Chlorophenyl)methylsulfanyl]benzoate

Chemical Property:

• Vapor Pressure: 2.89E-08mmHg at 25°C
• Melting Point: 212-215°C
• Boiling Point: 433°Cat760mmHg
• PKA: 3.49±0.36(Predicted)
• Flash Point: 215.7°C
• PSA: 62.60000
• Density: 1.37g/cm³
• LogP: 4.33050
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 277.0090034
• Heavy Atom Count: 18
• Complexity: 272

Purity/Quality:

98%min ^*data from raw suppliers

2-[(4-Chlorobenzyl)sulfanyl]benzenecarboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)[O-])SCC2=CC=C(C=C2)Cl

Technology Process of 2-[(4-Chlorophenyl)methylsulfanyl]benzoate

There total 3 articles about 2-[(4-Chlorophenyl)methylsulfanyl]benzoate 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: 70.0%

Thiosalicylic acid (147-93-3) + 4-chlorobenzyl bromide (622-95-7) → 2-(4-chloro-benzylsulfanyl)-benzoic acid (15887-84-0)

Guidance literature:

Thiosalicylic acid; With sodium hydroxide; In methanol; at 25 ℃; for 0.5h;

4-chlorobenzyl bromide; In acetone; for 4h; Reflux;

With hydrogenchloride; In methanol; water;

DOI:10.1016/j.jphotochem.2010.11.002

Reference yield:

1-Chloro-4-(chloromethyl)benzene (104-83-6) + Thiosalicylic acid (147-93-3) → 2-(4-chloro-benzylsulfanyl)-benzoic acid (15887-84-0)

Guidance literature:

DOI:10.1002/jsfa.2740090209

Reference yield:

→ 2-(4-chloro-benzylsulfanyl)-benzoic acid (15887-84-0)

Guidance literature:

Thiosalicyls., wss. K2CO3, 4-Chlor-benzylchlorid, A., neben 2-<4-Chlor-benzylmercapto>-benzoesaeure-<4-chlor-benzylester> (XV);

upstream raw materials:

1-Chloro-4-(chloromethyl)benzene

Thiosalicylic acid

4-chlorobenzyl bromide

Downstream raw materials:

2-(4-chloro-benzylsulfinyl)-benzoic acid

2-<4-Chlor-benzylmercapto>-benzoesaeure-hydrazid

2-(4-chloro-benzylsulfanyl)-benzoic acid methyl ester

2-(p-Chlorobenzylsulfonyl)-benzoesaeure

Refernces

• 1、 Zarghi, Afshin,Faizi, Mehrdad,Shafaghi, Bijan,Ahadian, Avideh,Khojastehpoor, Hamid R.,Zanganeh, Vahideh,Tabatabai, Sayyed A.,Shafiee, Abbas. "Design and synthesis of new 2-substituted-5-(2-benzylthiophenyl)-1,3,4- oxadiazoles as benzodiazepine receptor agonists". . p. 3126 - 3129. Retrieved 2007/10/03.