1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea

Base Information

• Chemical Name: 1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea
• CAS No.: 175277-17-5
• Molecular Formula: C9H6F6N2S
• Molecular Weight: 288.216
• Hs Code.: 2930909090
• European Community (EC) Number: 671-103-1
• DSSTox Substance ID: DTXSID20371188
• Nikkaji Number: J2.811.754J
• Mol file: 175277-17-5.mol

Synonyms:175277-17-5;1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea;1-(3,5-bis(trifluoromethyl)phenyl)thiourea;[3,5-bis(trifluoromethyl)phenyl]thiourea;3,5-bis(trifluoromethyl)phenylthiourea;N-[3,5-Bis(trifluoromethyl)phenyl]thiourea;1-[3,5-bis(trifluoromethyl)phenyl]thiourea;Maybridge1_008805;Thiourea,N-[3,5-bis(trifluoromethyl)phenyl]-;SCHEMBL260584;HMS566I05;DTXSID20371188;CWRWOECVPKDZIC-UHFFFAOYSA-N;MFCD00041172;(3,5-bistrifluoromethylphenyl)thiourea;AKOS022181174;CCG-254670;FS-3909;CS-0314232;FT-0614478;D85868;Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-;A811997

Chemical Property of 1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea

Chemical Property:

• Vapor Pressure: 0.0309mmHg at 25°C
• Melting Point: 166 °C
• Refractive Index: 1.525
• Boiling Point: 244.1 °C at 760 mmHg
• PKA: 12.24±0.70(Predicted)
• Flash Point: 101.4 °C
• PSA: 70.14000
• Density: 1.561 g/cm³
• LogP: 4.15300
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 288.01558835
• Heavy Atom Count: 18
• Complexity: 291

Purity/Quality:

97% ^*data from raw suppliers

1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=S)N)C(F)(F)F

Technology Process of 1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea

There total 3 articles about 1-[3,5-Bis(trifluoromethyl)phenyl]-2-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: 99.0%

3,5-bistrifluoromethylphenylisothiocyanate (23165-29-9) → 1-(3,5-bis(trifluoromethyl)phenyl)thiourea (175277-17-5)

Guidance literature:

With ammonia; In 1,2-dimethoxyethane;

DOI:10.1055/s-0031-1290963

Reference yield:

C16H10F6N2OS (499197-64-7) → 1-(3,5-bis(trifluoromethyl)phenyl)thiourea (175277-17-5)

Guidance literature:

With sodium hydroxide; In water; at 100 ℃; for 1h;

DOI:10.1016/j.ejmech.2014.07.025

Reference yield:

3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 1-(3,5-bis(trifluoromethyl)phenyl)thiourea (175277-17-5)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / Reflux

2: ammonium hydroxide / methanol / Reflux

With ammonium hydroxide; In methanol; acetone;

DOI:10.1039/c6md00234j

upstream raw materials:

3,5-bistrifluoromethylphenylisothiocyanate

C₁₆H₁₀F₆N₂OS

3,5-Bis-(trifluoromethyl)aniline

Downstream raw materials:

N-(3,5-di(trifluoromethyl)phenyl)-4-(4-chlorophenyl)thiazol-2-amine

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