2-(4-Chlorophenyl)sulfanyl-5-nitro-benzoate

Base Information

• Chemical Name: 2-(4-Chlorophenyl)sulfanyl-5-nitro-benzoate
• CAS No.: 66949-29-9
• Molecular Formula: C13H7ClNO4S-
• Molecular Weight: 309.7249
• DSSTox Substance ID: DTXSID90398928
• Wikidata: Q82201188
• Mol file: 66949-29-9.mol

Synonyms:2-(4-chlorophenyl)sulfanyl-5-nitro-benzoate;2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate;DTXSID90398928

Chemical Property of 2-(4-Chlorophenyl)sulfanyl-5-nitro-benzoate

Chemical Property:

• Vapor Pressure: 6.47E-11mmHg at 25°C
• Boiling Point: 502.4°Cat760mmHg
• Flash Point: 257.7°C
• Density: 1.56g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 307.9784316
• Heavy Atom Count: 20
• Complexity: 362

Purity/Quality:

99% ^*data from raw suppliers

2-[(4-CHLOROPHENYL)THIO]-5-NITROBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)[O-])Cl

Technology Process of 2-(4-Chlorophenyl)sulfanyl-5-nitro-benzoate

There total 2 articles about 2-(4-Chlorophenyl)sulfanyl-5-nitro-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:

2-chloro-5-nitrobenzoic acid (2516-96-3) + p-Chlorothiophenol (106-54-7) → 2-(4-chloro-phenylsulfanyl)-5-nitro-benzoic acid (66949-29-9)

Guidance literature:

With copper(l) iodide; copper; potassium carbonate; weiteres Reagens: Nitrobenzol;

Reference yield:

p-Chlorothiophenol (106-54-7) → 2-(4-chloro-phenylsulfanyl)-5-nitro-benzoic acid (66949-29-9)

Guidance literature:

With potassium hydroxide;

DOI:10.1039/jr9510000757

Reference yield: 85.0%

2-(4-chloro-phenylsulfanyl)-5-nitro-benzoic acid (66949-29-9) → 5-Amino-2-(4-chloro-phenylsulfanyl)-benzoic acid (78160-08-4)

Guidance literature:

With hydrogenchloride; iron; 1) water, 90-95 deg C, 2) methanol, reflux, 3-4 h;

upstream raw materials:

2-chloro-5-nitrobenzoic acid

p-Chlorothiophenol

Downstream raw materials:

2-(4-chloro-phenylsulfanyl)-5-nitro-benzoic acid methyl ester

2-(4-chloro-phenylsulfanyl)-5-nitro-benzoic acid ethyl ester

5-Amino-2-(4-chloro-phenylsulfanyl)-benzoic acid

2-(4-Chlorphenylthio)-5-nitrobenzylalkohol

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