4-Fluorobenzylurea

Base Information

• Chemical Name: 4-Fluorobenzylurea
• CAS No.: 76523-24-5
• Molecular Formula: C8H9FN2O
• Molecular Weight: 168.171
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID30371972
• Nikkaji Number: J932.713D
• Wikidata: Q82159550
• ChEMBL ID: CHEMBL1900860
• Mol file: 76523-24-5.mol

Synonyms:4-FLUOROBENZYLUREA;76523-24-5;1-(4-Fluorobenzyl)urea;N-(4-fluorobenzyl)urea;(4-fluorophenyl)methylurea;4-Fluorobenzyl urea;Maybridge1_007415;(4-luorophenyl)methylurea;4-Fluorobenzylurea, 96%;[(4-fluorophenyl)methyl]urea;MLS000694945;SCHEMBL689542;CHEMBL1900860;HMS562J01;DTXSID30371972;CHEBI:195002;ISIFPVOJHJASJW-UHFFFAOYSA-N;HMS2628L22;MFCD00085086;AKOS000141720;SMR000334808;CS-0207460;FT-0618521;7M-749;A838734;J-503299;Z198194834

Chemical Property of 4-Fluorobenzylurea

Chemical Property:

• Vapor Pressure: 0.00227mmHg at 25°C
• Melting Point: 172-175°C
• Refractive Index: 1.543
• Boiling Point: 288.9 °C at 760 mmHg
• PKA: 13.51±0.46(Predicted)
• Flash Point: 128.5 °C
• PSA: 55.12000
• Density: 1.235 g/cm³
• LogP: 2.08520
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.06989108
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

99%, ^*data from raw suppliers

N-(4-Fluorobenzyl)urea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CNC(=O)N)F
• Use Description: 4-Fluorobenzylurea is a chemical compound with diverse applications in various fields. In the realm of organic synthesis and medicinal chemistry, it can serve as a valuable intermediate for the synthesis of organic compounds, including pharmaceutical agents and specialty chemicals. Its role is pivotal in drug discovery and development, aiding in the creation of potential medications targeting various medical conditions. Additionally, in the field of agrochemicals, this compound may find use as a building block for the development of pesticides and herbicides, contributing to crop protection and agricultural advancements. Furthermore, in academic and industrial laboratories, it can be employed as a reference compound for the study of urea derivatives and their reactivity, facilitating research in organic chemistry and chemical analysis. Its multifaceted utility underscores its significance in pharmaceuticals, agriculture, and chemical research, where it plays a crucial role in drug innovation, agricultural solutions, and scientific investigation.

Technology Process of 4-Fluorobenzylurea

There total 4 articles about 4-Fluorobenzylurea 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: 69.0%

potassium cyanate (590-28-3) + para-fluorobenzylamine (140-75-0) → 1-(4-fluorophenyl)methylurea (76523-24-5)

Guidance literature:

With ammonium chloride; In water; at 120 ℃; for 0.25h; Microwave irradiation; Sealed tube;

DOI:10.1002/ejoc.202101059

Reference yield:

4-fluorobenzenemethanamine hydrochloride (659-41-6) + urea (57-13-6) → 1-(4-fluorophenyl)methylurea (76523-24-5)

Guidance literature:

With hydrogenchloride; In water; for 3h; Heating;

DOI:10.1021/jm9508393

Reference yield:

4-fluorobenzaldehyde (459-57-4) + urea (57-13-6) → 1-(4-fluorophenyl)methylurea (76523-24-5)

Guidance literature:

With sodium tetrahydroborate; chloro-trimethyl-silane; Yield given. Multistep reaction; 1.) AcOH, r.t.; 2.) AcOH, r.t.;

DOI:10.1016/S0040-4039(97)10816-4

upstream raw materials:

potassium cyanate

4-fluorobenzenemethanamine hydrochloride

urea

4-fluorobenzaldehyde

Downstream raw materials:

6-(2-aminoethylamino)-3-(4-fluorobenzyl)-1-(4-methoxybenzyl)-1,3,5-triazine-2,4(1H,3H)-dione

3-(4-fluorobenzyl)-1-(4-methoxybenzyl)-6-(methylthio)-1,3,5-triazine-2,4(1H,3H)-dione

3-(4-fluorobenzyl)-6-(methylthio)-1,3,5-triazine-2,4(1H,3H)-dione

3-(4-fluorobenzyl)-6-thioxo-1,3,5-triazine-2,4-dione

Refernces

• 1、 Xu, Daqiang,Ciszewski, Lech,Li, Tangqing,Repic, Oljan,Blacklock, Thomas J.. "Reductive alkylation of urea: A practical route to substituted ureas". . p. 1107 - 1110. Retrieved 2007/10/03.
• 2、 Borgna,Vicarini,Carmellino. "A study on phytotoxic activity of benzylureas". . p. 1034 - 1038. Retrieved 2007/10/02.