1-(2-Chloro-5-(trifluoromethyl)phenyl)thiourea

Base Information

• Chemical Name: 1-(2-Chloro-5-(trifluoromethyl)phenyl)thiourea
• CAS No.: 21714-35-2
• Molecular Formula: C8H6ClF3N2S
• Molecular Weight: 254.66
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90371534
• Nikkaji Number: J267.202B
• Wikidata: Q82158890
• Mol file: 21714-35-2.mol

Synonyms:21714-35-2;1-(2-Chloro-5-(trifluoromethyl)phenyl)thiourea;[2-chloro-5-(trifluoromethyl)phenyl]thiourea;1-[2-Chloro-5-(trifluoromethyl)phenyl]thiourea;N-[2-Chloro-5-(trifluoromethyl)phenyl]thiourea;(2-CHLORO-5-TRIFLUOROMETHYL)PHENYLTHIOUREA;HMS566I18;Maybridge1_008818;Thiourea,N-[2-chloro-5-(trifluoromethyl)phenyl]-;DTXSID90371534;MFCD00041155;AKOS005201887;AS-9139;4'-(4-pentylphenyl)bicyclohexyl-4-one;CS-0316338;FT-0604616;1-(2-Chloro-5-trifluoromethylphenyl)thiourea;A815624

Chemical Property of 1-(2-Chloro-5-(trifluoromethyl)phenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.00239mmHg at 25°C
• Melting Point: 140-142 °C
• Refractive Index: 1.61
• Boiling Point: 288.1 °C at 760 mmHg
• PKA: 11.91±0.70(Predicted)
• Flash Point: 128 °C
• PSA: 70.14000
• Density: 1.562 g/cm³
• LogP: 3.78760
• XLogP3: 2.8
• 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:

99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(2-Chloro-5-(trifluoromethyl)phenyl)thiourea

There total 4 articles about 1-(2-Chloro-5-(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: 89.0%

N-(2-chloro-5-(trifluoromethyl)phenylcarbamothioyl)benzamide (89069-95-4) → 1-(2-chloro-5-(trifluoromethyl)phenyl)thiourea (21714-35-2)

Guidance literature:

With sodium hydroxide; In water; at 90 ℃; for 0.333333h;

DOI:10.1021/acs.jmedchem.5b01510

Reference yield:

3-amino-4-chlorobenzotrifluoride (121-50-6) → 1-(2-chloro-5-(trifluoromethyl)phenyl)thiourea (21714-35-2)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 21 h / 20 °C

2: sodium hydroxide / water / 0.33 h / 90 °C

With sodium hydroxide; In water; acetone;

DOI:10.1021/acs.jmedchem.5b01510

Reference yield:

ammonium thiocyanate (1147550-11-5) + 3-amino-4-chlorobenzotrifluoride (121-50-6) → 1-(2-chloro-5-(trifluoromethyl)phenyl)thiourea (21714-35-2)

Guidance literature:

upstream raw materials:

ammonium thiocyanate

3-amino-4-chlorobenzotrifluoride

N-(2-chloro-5-(trifluoromethyl)phenylcarbamothioyl)benzamide

Downstream raw materials:

C₁₆H₉ClF₃N₃O₂S

N-(2-chloro-5-(trifluoromethyl)phenyl)cyanamide

Refernces

• 1、 Ankodia, Vandana,Sharma, Praveen Kumar,Sharma, Kailash,Kumar,Gupta, Archana. "Regioselective one-pot synthesis of 5-CHLORO-3-METHYL8-TRIFLUOROMETHYL-4H- l,4-BENZOTHIAZINES". body text. p. 127 - 133. Retrieved 2010/07/04.