1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea

Base Information

• Chemical Name: 1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea
• CAS No.: 1060-92-0
• Molecular Formula: C17H8F12N2S
• Molecular Weight: 500.311
• DSSTox Substance ID: DTXSID20384410
• Nikkaji Number: J1.874.415E
• Mol file: 1060-92-0.mol

Synonyms:1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea;1060-92-0;1,3-bis(3,5-bis(trifluoromethyl)phenyl)thiourea;Schreiner's thiourea;Thiourea, 1,3-bis(3,5-ditrifluoromethylphenyl)-;Schreiner's Thiourea Catalyst;SCHEMBL11009249;C17H8F12N2S;DTXSID20384410;MFCD00829878;CS-W009618;AS-67290;B3452;T70053;A895858;N,N'-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea #;Carbanilide, thio-3,3',5,5'-tetrakis-(trifluoromethyl)-

Chemical Property of 1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea

Chemical Property:

• Vapor Pressure: 0.000143mmHg at 25°C
• Melting Point: 150.0 to 157.0 °C
• Boiling Point: 332.7oC at 760 mmHg
• PKA: 10.78±0.70(Predicted)
• Flash Point: 155oC
• PSA: 63.19000
• Density: 1.604g/cm3
• LogP: 7.86420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 2
• Exact Mass: 500.0216574
• Heavy Atom Count: 32
• Complexity: 556

Purity/Quality:

97% ^*data from raw suppliers

1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Uses: Thiourea catalyst, also known as Schreiner′s Thiourea, is commonly used as a hydrogen-bond donor in the activation of carbonyls, nitroolefins, imines etc.

Technology Process of 1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea

There total 9 articles about 1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea 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%

3,5-bistrifluoromethylphenylisothiocyanate (23165-29-9) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 1,3-bis(3,5-bis(trifluoro-ethyl)phenyl)thiourea (1060-92-0)

Guidance literature:

In methanol; for 0.5h;

DOI:10.1002/chem.201200632

Reference yield: 84.0%

thiophosgene (463-71-8) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 1,3-bis(3,5-bis(trifluoro-ethyl)phenyl)thiourea (1060-92-0)

Guidance literature:

With triethylamine; In tetrahydrofuran; at -5 - 20 ℃;

DOI:10.1016/j.tet.2005.09.079

Reference yield: 61.3%

1,1'-Thiocarbonyldiimidazole (6160-65-2) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 1,3-bis(3,5-bis(trifluoro-ethyl)phenyl)thiourea (1060-92-0)

Guidance literature:

In dichloromethane; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1002/ejoc.201200739

upstream raw materials:

3,5-bistrifluoromethylphenylisothiocyanate

3,5-Bis-(trifluoromethyl)aniline

thiophosgene

C₂₉H₁₆F₁₂N₂SSi

Downstream raw materials:

C₂₉H₁₆F₁₂N₂SSi

C₁₇H₆Cl₂F₁₂N₂SSi

C₁₇H₈F₁₂N₂S*C₅H₈O₂

C₁₇H₈F₁₂N₂S*C₆H₁₀O

Refernces

Acid-free, organocatalytic acetalization

10.1016/j.tet.2005.09.079

The research aims to develop a general, acid-free method for the acetalization of various aldehydes and ketones using N,N-bis[3,5-bis(trifluoromethyl)phenyl] thiourea as a neutral, double hydrogen bonding organocatalyst. The purpose of this method is to provide a mild and highly practical approach for the synthesis of acetals, which are important intermediates and protecting groups in synthetic and carbohydrate chemistry, particularly for acid-labile substrates. The study successfully demonstrated that a wide range of aliphatic and aromatic carbonyl compounds, including saturated, aromatic, and unsaturated aldehydes and ketones, could be efficiently converted into their respective acetals at very low catalyst loadings (0.01–1 mol%) and at room temperature, yielding products in 65–99% yield with turnover frequencies around 600 h?1. The chemicals used in the process include various aldehydes and ketones, N,N-bis[3,5-bis(trifluoromethyl)phenyl] thiourea, ethanol, 1,2-ethanediol, and alkyl orthoformates, among others. The conclusions of the research highlight the high efficiency and broad applicability of the developed organocatalytic acetalization method, which operates at the lowest catalyst loadings reported for an organocatalytic reaction to date and is particularly beneficial for substrates that are sensitive to acidic conditions.

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