(4-(Trifluoromethoxy)phenyl)urea

Base Information

• Chemical Name: (4-(Trifluoromethoxy)phenyl)urea
• CAS No.: 82971-90-2
• Molecular Formula: C8H7F3N2O2
• Molecular Weight: 220.151
• Hs Code.: 2924299090
• UNII: SQP4E8O29W
• DSSTox Substance ID: DTXSID50896798
• Wikidata: Q27289347
• Metabolomics Workbench ID: 155568
• Mol file: 82971-90-2.mol

Synonyms:82971-90-2;(4-(Trifluoromethoxy)phenyl)urea;4-(Trifluoromethoxy)phenylurea;N-[4-(Trifluoromethoxy)phenyl]urea;[4-(trifluoromethoxy)phenyl]urea;1-(4-(Trifluoromethoxy)phenyl)urea;Urea, (4-(trifluoromethoxy)phenyl)-;UNII-SQP4E8O29W;Urea, N-(4-(trifluoromethoxy)phenyl)-;SQP4E8O29W;Urea, N-[4-(trifluoromethoxy)phenyl]-;indoxacarb TP3;SCHEMBL169453;(4-trifluoromethoxy)phenyl urea;DTXSID50896798;LOSFVIMHTOMZKT-UHFFFAOYSA-N;MFCD03788552;AKOS000155286;DB15610;4-(trifluoromethoxy)phenylurea, AldrichCPR;N-[4-(trifluoromethoxy)phenyl]urea, 95%;CS-0317140;9R-0371;Q27289347

Chemical Property of (4-(Trifluoromethoxy)phenyl)urea

Chemical Property:

• Melting Point: 153～155℃
• Boiling Point: 242.4±40.0 °C(Predicted)
• PKA: 14.01±0.70(Predicted)
• PSA: 64.35000
• Density: 1.466±0.06 g/cm3(Predicted)
• LogP: 2.84910
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 220.04596196
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

98%min ^*data from raw suppliers

4-(Trifluoromethoxy)phenylurea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)N)OC(F)(F)F

Technology Process of (4-(Trifluoromethoxy)phenyl)urea

There total 3 articles about (4-(Trifluoromethoxy)phenyl)urea 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: 85.0%

4-(trifluoromethoxy)aniline (461-82-5) + sodium isocyanate (917-61-3) → 1-(4-(trifluoromethoxy)phenyl)urea (82971-90-2)

Guidance literature:

With acetic acid; In water; at 20 ℃; for 12h; Temperature; Inert atmosphere;

Reference yield: 85.0%

potassium cyanate (590-28-3) + 4-(trifluoromethoxy)aniline (461-82-5) → 1-(4-(trifluoromethoxy)phenyl)urea (82971-90-2)

Guidance literature:

With acetic acid; In water; at 30 ℃; for 12h; Inert atmosphere;

Reference yield:

1-isocyanato-4-trifluoromethoxy-benzene (35037-73-1) → 1-(4-(trifluoromethoxy)phenyl)urea (82971-90-2)

Guidance literature:

With ammonium hydroxide; In acetone; at 0 - 20 ℃; for 10h;

DOI:10.1002/adsc.201600673

upstream raw materials:

4-(trifluoromethoxy)aniline

sodium isocyanate

1-isocyanato-4-trifluoromethoxy-benzene

potassium cyanate

Downstream raw materials:

2-chloro-N-((4-(trifluoromethoxy)phenyl)carbamoyl)-[carbonyl-⁽¹³⁾C]-benzamide

2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide

ethyl 1-(2-((3-((4-(trifluoromethoxy)phenyl)ureido)methyl)benzyl))-1H-pyrrole-2-carboxylate

ethyl 1-(3-((3-((4-(trifluoromethoxy)phenyl)ureido)methyl)benzyl))-1H-pyrrole-2-carboxylate

Refernces

• 1、 Wu, Jun,Xie, Yanjun,Chen, Xiangui,Deng, Guo-Jun. "Transition Metal-Free Carbazole Synthesis from Arylureas and Cyclohexanones". supporting information. p. 3206 - 3211. Retrieved 2016/10/21.