4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid
• CAS No.: 156629-59-3
• Molecular Formula: C13H8 Cl N O4 S
• Molecular Weight: 309.73
• DSSTox Substance ID: DTXSID10351656
• Wikidata: Q82128232
• Mol file: 156629-59-3.mol

Synonyms:156629-59-3;4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid;4-(4-chlorophenyl)sulfanyl-3-nitrobenzoic acid;4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzoic acid;4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzenecarboxylic acid;4-((4-Chlorophenyl)thio)-3-nitrobenzoic acid;Maybridge1_001358;4-(4-chlorophenylthio)-3-nitrobenzoic acid;SCHEMBL1923978;HMS545F16;DTXSID10351656;YXJBPPSCOPYQHY-UHFFFAOYSA-N;CCG-56015;AKOS001050522;11N-505S;FT-0643533;4-((4-Chlorophenyl)thio)-3-nitrobenzoicacid;4-(4-Chlorophenylthio)-3-nitro-benzoic acid;SR-01000645006-1;W-205804

Chemical Property of 4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 2.47E-10mmHg at 25°C
• Melting Point: 217 °C
• Refractive Index: 1.702
• Boiling Point: 487.9°C at 760 mmHg
• Flash Point: 248.9°C
• PSA: 108.42000
• Density: 1.56g/cm³
• LogP: 4.62080
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 308.9862566
• Heavy Atom Count: 20
• Complexity: 368

Purity/Quality:

98%min ^*data from raw suppliers

4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBOXYLIC 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)C(=O)O)[N+](=O)[O-])Cl

Technology Process of 4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid

There total 1 articles about 4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid 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: 100.0%

ethyl 4-(4-chlorophenylthio)-3-nitrobenzoate (773137-21-6) → BTB06747 (156629-59-3)

Guidance literature:

ethyl 4-(4-chlorophenylthio)-3-nitrobenzoate; With sodium hydroxide; ethanol; water; In tetrahydrofuran; at 20 ℃; for 4h;

With hydrogenchloride; water; pH=2;

Reference yield:

BTB06747 (156629-59-3) + C13H7Cl2NO3S → 4-(4-chlorophenylthio)-3-nitrobenzoic anhydride (871822-09-2)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 ℃; for 18h; Heating / reflux;

Reference yield:

BTB06747 (156629-59-3) → C13H7Cl2NO3S

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 1.5h; Heating / reflux;

upstream raw materials:

ethyl 4-(4-chlorophenylthio)-3-nitrobenzoate

Downstream raw materials:

4-(4-chlorophenylthio)-3-nitrobenzoic anhydride

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