O-Ethyl 4-nitrobenzene-1-carbothioate

Base Information

• Chemical Name: O-Ethyl 4-nitrobenzene-1-carbothioate
• CAS No.: 946-46-3
• Molecular Formula: C9H9NO3S
• Molecular Weight: 211.241
• DSSTox Substance ID: DTXSID80510076
• Nikkaji Number: J2.307.159B
• Wikidata: Q82368121
• Mol file: 946-46-3.mol

Synonyms:O-Ethyl 4-nitrobenzene-1-carbothioate;O-ethyl p-nitro-thiobenzoate;946-46-3;DTXSID80510076

Chemical Property of O-Ethyl 4-nitrobenzene-1-carbothioate

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 211.03031432
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of O-Ethyl 4-nitrobenzene-1-carbothioate

There total 6 articles about O-Ethyl 4-nitrobenzene-1-carbothioate 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: 84.0%

2-Dimethylamino-2-ethoxy-2-(4-nitrophenyl)acetonitril (83247-20-5) → 4-Nitrothiobenzoesaeure-O-ethylester (946-46-3)

Guidance literature:

With hydrogen sulfide; In cyclohexane; at 70 - 80 ℃;

Reference yield:

N,N-dimethyl-4-nitrobenzamide (7291-01-2) → 4-Nitrothiobenzoesaeure-O-ethylester (946-46-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 12 h

2: H₂O; benzene / 0.08 h / 5 °C

3: 84 percent / H₂S / cyclohexane / 70 - 80 °C

With hydrogen sulfide; In cyclohexane; water; benzene;

Reference yield:

O-ethyl-N,N-dimethyl-4-nitrobenzimidatonium borofluorate → 4-Nitrothiobenzoesaeure-O-ethylester (946-46-3)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂O; benzene / 0.08 h / 5 °C

2: 84 percent / H₂S / cyclohexane / 70 - 80 °C

With hydrogen sulfide; In cyclohexane; water; benzene;

upstream raw materials:

4-nitro-benzimidic acid ethyl ester

ethanol

N-(chloro(4-nitrophenyl)methylene)-N-methylmethanaminium chloride

2-Dimethylamino-2-ethoxy-2-(4-nitrophenyl)acetonitril

Downstream raw materials:

ethanol

4-nitro-benzoic acid