1-(4-Chloro-3-(trifluoromethyl)phenyl)thiourea

Base Information

• Chemical Name: 1-(4-Chloro-3-(trifluoromethyl)phenyl)thiourea
• CAS No.: 207919-03-7
• Molecular Formula: C8H6ClF3N2S
• Molecular Weight: 254.663
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30380862
• Nikkaji Number: J3.302.230A
• Wikidata: Q82171344
• Mol file: 207919-03-7.mol

Synonyms:207919-03-7;1-(4-Chloro-3-(trifluoromethyl)phenyl)thiourea;[4-chloro-3-(trifluoromethyl)phenyl]thiourea;(4-Chloro-3-trifluoromethyl)phenylthiourea;1-[4-Chloro-3-(trifluoromethyl)phenyl]-2-thiourea;Thiourea, N-[4-chloro-3-(trifluoromethyl)phenyl]-;1-[4-Chloro-3-(trifluoromethyl)phenyl]thiourea;4-Chloro-3-trifluoromethyl-phenylthiourea;(4-Chloro-3-trifluoromethyl-phenyl)-thiourea;N-[4-chloro-3-(trifluoromethyl)phenyl]thiourea;SCHEMBL3534970;DTXSID30380862;MFCD00041182;AKOS005083312;CS-0318318;FT-0604751;1P-104;A814902

Chemical Property of 1-(4-Chloro-3-(trifluoromethyl)phenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Melting Point: 142-144
• Boiling Point: 301.4°C at 760 mmHg
• PKA: 12.37±0.70(Predicted)
• Flash Point: 136.1°C
• PSA: 70.14000
• Density: 1.562g/cm³
• LogP: 3.78760
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.9892316
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

1-[4-Chloro-3-(trifluoromethyl)phenyl]thiourea 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• Statements: R22:Harmful if swallowed.
• Safety Statements: S22:Do not inhale dust.; S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1NC(=S)N)C(F)(F)F)Cl
• Uses: N-?[4-?Chloro-?3-?(trifluoromethyl)?phenyl]?thiourea is used in preparation of Benzotriazines, Triazoles and Oxadiazoles that affect the MAPK pathway and methods of use.

Technology Process of 1-(4-Chloro-3-(trifluoromethyl)phenyl)thiourea

There total 3 articles about 1-(4-Chloro-3-(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:

1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene (23163-86-2) → (4-chloro-3-trifluoromethyl-phenyl)-thiourea (207919-03-7)

Guidance literature:

With ammonia; In water; acetone; at 25 - 35 ℃; for 6h;

Reference yield:

C8H5ClF3NS2*C6H12N2 → (4-chloro-3-trifluoromethyl-phenyl)-thiourea (207919-03-7)

Guidance literature:

Multi-step reaction with 2 steps

1: bis(trichloromethyl) carbonate / chloroform / 1 h

2: ammonium hydroxide / dichloromethane / 3 h / 0 °C

With ammonium hydroxide; bis(trichloromethyl) carbonate; In dichloromethane; chloroform;

DOI:10.1021/jm501127s

Reference yield:

4-chloro-3-trifluoromethyl-aniline (320-51-4) → (4-chloro-3-trifluoromethyl-phenyl)-thiourea (207919-03-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: acetone / 0.17 h / 20 °C

1.2: 20 °C

2.1: bis(trichloromethyl) carbonate / chloroform / 1 h

3.1: ammonium hydroxide / dichloromethane / 3 h / 0 °C

With ammonium hydroxide; bis(trichloromethyl) carbonate; In dichloromethane; chloroform; acetone;

DOI:10.1021/jm501127s

upstream raw materials:

1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene

4-chloro-3-trifluoromethyl-aniline

Downstream raw materials:

[2-(4-chloro-3-trifluoromethyl-phenylamino)-thiazol-4-yl]-acetic acid ethyl ester

C₁₃H₁₀ClF₃N₂O₂S

S-methyl N-[4-chloro-3 (trifluoromethyl)phenyl]isothiourea hydroiodide