S-Phenyl p-nitrothiobenzoate

Base Information

• Chemical Name: S-Phenyl p-nitrothiobenzoate
• CAS No.: 3128-43-6
• Molecular Formula: C13H9 N O3 S
• Molecular Weight: 259.285
• Hs Code.: 2930909090
• NSC Number: 57941
• DSSTox Substance ID: DTXSID60185201
• Nikkaji Number: J42.037I
• Wikidata: Q83056196
• Mol file: 3128-43-6.mol

Synonyms:S-Phenyl p-nitrothiobenzoate;3128-43-6;S-phenyl 4-nitrobenzenecarbothioate;NSC 57941;BENZOIC ACID, p-NITROTHIO-, S-PHENYL ESTER;BRN 2280611;Benzenecarbothioic acid, 4-nitro-, S-phenyl ester;4-09-00-01398 (Beilstein Handbook Reference);C13H9NO3S;WLN: WNR DVSR;NCIOpen2_002410;S-phenyl 4-nitrobenzothioate;Benzoic acid, S-phenyl ester;DTXSID60185201;S-Phenyl=4-nitrobenzenecarbothioate;NSC57941;NSC-57941;4-Nitro-thiobenzoic acid S-phenyl ester;LS-38046

Chemical Property of S-Phenyl p-nitrothiobenzoate

Chemical Property:

• Vapor Pressure: 5.35E-07mmHg at 25°C
• Boiling Point: 412°Cat760mmHg
• Flash Point: 203°C
• PSA: 88.19000
• Density: 1.36g/cm³
• LogP: 4.05050
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.03031432
• Heavy Atom Count: 18
• Complexity: 302

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of S-Phenyl p-nitrothiobenzoate

There total 14 articles about S-Phenyl p-nitrothiobenzoate 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: 99.0%

4-nitro-benzoyl chloride (122-04-3) + thiophenol (108-98-5) → S-phenyl 4-nitrobenzothioate (3128-43-6)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; In neat (no solvent); at 20 ℃; for 0.0166667h; Green chemistry;

DOI:10.1016/j.tetlet.2017.04.004

Reference yield: 98.0%

thiophenol (108-98-5) + 4-nitro-benzoic acid (62-23-7) → S-phenyl 4-nitrobenzothioate (3128-43-6)

Guidance literature:

With potassium carbonate; In ethyl acetate; for 1h; Heating;

DOI:10.1016/j.tet.2007.10.011

Reference yield: 90.0%

p-nitrobenzene iodide (636-98-6) + carbon monoxide (201230-82-2) + (Et)3tin(phenylthiolate) (1012-56-2) → 4-nitrophenyl phenyl sulfide (952-97-6) + S-phenyl 4-nitrobenzothioate (3128-43-6)

Guidance literature:

With iodophenylbis(triphenylphosphine)palladium; under 760 Torr; Product distribution;

DOI:10.1007/BF00947865

upstream raw materials:

4-nitro-benzoyl chloride

thiophenol

4-Nitro-benzoesaeure-phenylthiolcarbonsaeure-anhydrid

p-nitrobenzene iodide

Downstream raw materials:

4-Nitrodithiobenzoesaeurephenylester

N-(4-methylphenyl)-4-nitrobenzamide

4-nitro-N-(4-chlorophenyl)benzamide

N-(4-methoxyphenyl)-4-nitrobenzamide