1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea
• CAS No.: 404-51-3
• Molecular Formula: C13H10 Cl F N2 O
• Molecular Weight: 264.6827
• Hs Code.: 2924299090
• European Community (EC) Number: 666-689-0
• NSC Number: 164143
• DSSTox Substance ID: DTXSID30304088
• Wikidata: Q82049738
• Mol file: 404-51-3.mol

Synonyms:1-(4-chlorophenyl)-3-(4-fluorophenyl)urea;404-51-3;N-(4-Chlorophenyl)-N'-(4-fluorophenyl)urea;NSC164143;Cambridge id 5191693;CBDivE_016014;SCHEMBL17119070;DTXSID30304088;KUC112960N;MFCD00018540;STK003366;AKOS000484175;AS-8093;NSC-164143;KSC-213-149-1;CS-0316002;SR-01000198159;SR-01000198159-1

Chemical Property of 1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea

Chemical Property:

• Vapor Pressure: 0.00216mmHg at 25°C
• Boiling Point: 289.8°Cat760mmHg
• PKA: 13.29±0.70(Predicted)
• Flash Point: 129°C
• PSA: 41.13000
• Density: 1.422g/cm³
• LogP: 4.26910
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 264.0465688
• Heavy Atom Count: 18
• Complexity: 274

Purity/Quality:

98%min ^*data from raw suppliers

N-(4-Chlorophenyl)-N'-(4-fluorophenyl)urea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)F

Technology Process of 1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea

There total 3 articles about 1-(4-Chlorophenyl)-3-(4-fluorophenyl)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: 94.0%

formic acid (64-18-6) + 1-Chloro-4-iodobenzene (637-87-6) + 4-fluoroaniline (371-40-4) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)urea (404-51-3)

Guidance literature:

With sodium azide; acetic anhydride; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; palladium dichloride; In 1,4-dioxane; at 60 ℃; for 12h;

DOI:10.1002/adsc.201800496

Reference yield:

4-chloro-aniline (106-47-8) + para-fluorophenyl isocyanate (1195-45-5) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)urea (404-51-3)

Guidance literature:

In dichloromethane; at 25 ℃; for 48h;

Reference yield:

p-chlorphenylisocyanate (104-12-1) + 4-fluoroaniline (371-40-4) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)urea (404-51-3)

Guidance literature:

In benzene; for 1.5h;

DOI:10.1248/cpb.34.1950

upstream raw materials:

p-chlorphenylisocyanate

4-fluoroaniline

formic acid

1-Chloro-4-iodobenzene

Downstream raw materials:

C₁₃H₉ClFN₃O₂

C₁₃H₉ClFN₃O₂

Refernces

• 1、 Chen, Bo,Peng, Jin-Bao,Ying, Jun,Qi, Xinxin,Wu, Xiao-Feng. "A Palladium-Catalyzed Domino Procedure for the Synthesis of Unsymmetrical Ureas". supporting information. p. 2820 - 2824. Retrieved 2018/08/17.