1,3-Bis(4-fluorophenyl)urea

Base Information

• Chemical Name: 1,3-Bis(4-fluorophenyl)urea
• CAS No.: 370-22-9
• Molecular Formula: C13H10F2N2O
• Molecular Weight: 248.232
• Hs Code.: 2924299090
• European Community (EC) Number: 666-688-5
• NSC Number: 190752
• DSSTox Substance ID: DTXSID70307336
• Nikkaji Number: J1.141.777I
• Wikidata: Q82054708
• ChEMBL ID: CHEMBL5190669
• Mol file: 370-22-9.mol

Synonyms:1,3-bis(4-fluorophenyl)urea;370-22-9;N,N'-Bis(4-fluorophenyl)urea;NSC190752;Oprea1_166429;SCHEMBL3070329;CHEMBL5190669;C13H10F2N2O;DTXSID70307336;VEURDHASKSZBOL-UHFFFAOYSA-N;N,N'-Bis(4-fluorophenyl)urea #;Urea, N,N'-bis(4-fluorophenyl)-;MFCD00017925;STK327825;AKOS001060626;NSC-190752;AS-60932;B4517;CS-0199412;T70841;A918150;EN300-18086019;Z44586758

Chemical Property of 1,3-Bis(4-fluorophenyl)urea

Chemical Property:

• Vapor Pressure: 0.0123mmHg at 25°C
• Melting Point: 267 °C
• Boiling Point: 260.3°C at 760 mmHg
• Flash Point: 111.3°C
• PSA: 41.13000
• Density: 1.392g/cm³
• LogP: 3.75480
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.07611927
• Heavy Atom Count: 18
• Complexity: 246

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-bis(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)F)F

Technology Process of 1,3-Bis(4-fluorophenyl)urea

There total 25 articles about 1,3-Bis(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: 99.0%

4-fluorophenyl isothiocyanate (1544-68-9) → N,N'-Di-(4-Fluorphenyl)-harnstoff (370-22-9)

Guidance literature:

With copper(I) oxide; di-tert-butyl peroxide; tetrabutylammomium bromide; In water; at 110 ℃; for 15h; Mechanism; Schlenk technique; Sealed tube; Green chemistry;

DOI:10.1080/00397911.2021.2001017

Reference yield: 98.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-fluoroaniline (371-40-4) → N,N'-Di-(4-Fluorphenyl)-harnstoff (370-22-9)

Guidance literature:

bis(trichloromethyl) carbonate; 4-fluoroaniline; In toluene; for 1h; Cooling with ice;

With ETS-10 molecular sieve catalyst; In toluene; at 90 ℃; for 3h; Solvent;

Reference yield: 93.0%

carbon monoxide (201230-82-2) + 4-fluoroaniline (371-40-4) → N,N'-Di-(4-Fluorphenyl)-harnstoff (370-22-9)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; oxygen; palladium diacetate; sodium iodide; at 20 ℃; for 24h; under 760.051 Torr; Schlenk technique;

DOI:10.1055/a-1500-9673

upstream raw materials:

bis(4-fluorophenyl)methanediimine

sarcosine

para-fluorophenyl isocyanate

Methyl 3-mercaptopropionate

Downstream raw materials:

4-fluoroaniline

N,N’-bis(4-fluorophenyl)formamidine

bis(4-fluorophenyl)methanediimine

N-(4-fluorophenyl)phthalimide

Refernces

• 1、 Jin, Yi,Liu, Xiaoyu,Song, Xizhong,Yu, Wei. "Amide-assisted rearrangement of hydroxyarylformimidoyl chloride to diarylurea". supporting information. . Retrieved 2021/11/11.
• 2、 Hazra Chowdhury, Arpita,Hazra Chowdhury, Ipsita,Biswas, Surajit,Chakrabortty, Pekham,Islam, Sk. Manirul. "Catalytic conversions of isocyanate to urea and glucose to levulinate esters over mesoporous α-Ti(HPO4)2·H2O in green media". . p. 16452 - 16460. Retrieved 2020/10/14.