N-(4-methylbenzyl)urea

Base Information

• Chemical Name: N-(4-methylbenzyl)urea
• CAS No.: 54582-34-2
• Molecular Formula: C9H12N2O
• Molecular Weight: 164.207
• Hs Code.: 2924210090
• DSSTox Substance ID: DTXSID20363301
• Nikkaji Number: J2.173.402K
• Wikidata: Q82146936
• Mol file: 54582-34-2.mol

Synonyms:N-(4-methylbenzyl)urea;54582-34-2;1-(4-Methylbenzyl)urea;(4-methylphenyl)methylurea;[(4-methylphenyl)methyl]urea;SCHEMBL5528831;DTXSID20363301;MFCD01314625;AKOS000142661;CS-0216836;FT-0680574;EN300-62253;7M-748;A870416;J-503360;Z198194838

Chemical Property of N-(4-methylbenzyl)urea

Chemical Property:

• Vapor Pressure: 0.00116mmHg at 25°C
• Melting Point: 198-199°
• Refractive Index: 1.558
• Boiling Point: 299.8°C at 760 mmHg
• Flash Point: 135.1°C
• PSA: 55.12000
• Density: 1.108g/cm³
• LogP: 2.25450
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 164.094963011
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

98%Min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CNC(=O)N

Technology Process of N-(4-methylbenzyl)urea

There total 9 articles about N-(4-methylbenzyl)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: 86.0%

potassium cyanate (590-28-3) + para-methylbenzylamine (104-84-7) → 1-(4-methylbenzyl)urea (54582-34-2)

Guidance literature:

With hydrogenchloride; In water; at 80 ℃; for 1h; Microwave irradiation;

DOI:10.1055/s-0030-1258553

Reference yield: 83.0%

4-Methyl-benzylcyanamid (98952-71-7) → 1-(4-methylbenzyl)urea (54582-34-2)

Guidance literature:

With Acetaldehyde oxime; cerium(IV) oxide; In ethanol; for 2h; Reflux; Inert atmosphere;

DOI:10.3184/174751913X13787959859461

Reference yield:

4-Methylbenzyl alcohol (589-18-4) + urea (57-13-6) → 1-(4-methylbenzyl)urea (54582-34-2)

Guidance literature:

With Cu(OH)_x/Al₂O₃; In 1,3,5-trimethyl-benzene; at 135 ℃; for 8h; under 760.051 Torr; Inert atmosphere;

DOI:10.1246/cl.2010.1182

upstream raw materials:

potassium cyanate

para-methylbenzylamine

4-methylbenzylamine hydrochloride

urea

Downstream raw materials:

N-nitroso-N-(p-methylbenzyl)urea

1-(4-methylbenzyl)imidazolidinetrione

N-carbamoyl-4-methylbenzamide

C₁₃H₁₇N₃O₃S

Refernces

• 1、 De Luca, Lidia,Porcheddu, Andrea,Giacomelli, Giampaolo,Murgia, Irene. "Microwave-assisted synthesis of N-monosubstituted urea derivatives". scheme or table. p. 2439 - 2442. Retrieved 2010/11/18.
• 2、 Oh, Hyuck Keun,Jin, Young Cheul,Sung, Dae Dong,Lee, Ikchoon. "Kinetics and mechanism of the aminolysis of aryl thiocarbamates: Effects of the non-leaving group". . p. 1240 - 1244. Retrieved 2007/10/03.