1-(2-Cyanophenyl)-3-phenylurea

Base Information

• Chemical Name: 1-(2-Cyanophenyl)-3-phenylurea
• CAS No.: 13114-96-0
• Molecular Formula: C14H11 N3 O
• Molecular Weight: 237.261
• Hs Code.: 2926909090
• European Community (EC) Number: 668-247-2
• DSSTox Substance ID: DTXSID70352503
• Wikidata: Q82129679
• ChEMBL ID: CHEMBL1322162
• Mol file: 13114-96-0.mol

Synonyms:1-(2-cyanophenyl)-3-phenylurea;13114-96-0;n-(2-cyanophenyl)-n'-phenylurea;Oprea1_225530;Oprea1_371769;MLS000689174;CHEMBL1322162;DTXSID70352503;N-phenyl-N'-(o-cyanophenyl)urea;HMS1677P18;HMS2711L14;STL015027;AKOS000199495;SMR000283264;CS-0243700;EN300-26730;N-(2-CYANOPHENYL)-N/'/'-PHENYLUREA;SR-01000315045;SR-01000315045-1;Z44607305

Chemical Property of 1-(2-Cyanophenyl)-3-phenylurea

Chemical Property:

• Melting Point: 163 °C(Solv: ethanol (64-17-5))
• Boiling Point: 328°Cat760mmHg
• PKA: 13.35±0.70(Predicted)
• Flash Point: 152.2°C
• PSA: 68.41000
• Density: 1.25g/cm³
• LogP: 3.28888
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 237.090211983
• Heavy Atom Count: 18
• Complexity: 327

Purity/Quality:

99% ^*data from raw suppliers

1-(2-cyanophenyl)-3-phenylurea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2C#N

Technology Process of 1-(2-Cyanophenyl)-3-phenylurea

There total 9 articles about 1-(2-Cyanophenyl)-3-phenylurea 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: 89.0%

phenyl isothiocyanate (103-72-0) + anthranilic acid amide (28144-70-9,88-68-6) → N-phenyl-N'-(2-cyanophenyl)carbamide (13114-96-0)

Guidance literature:

With dimethyl sulfoxide; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; at 20 ℃; for 4h; Temperature; Time; Green chemistry;

DOI:10.1080/00397911.2021.1873384

Reference yield: 60.0%

aniline (62-53-3) + 2,3-indoledione 3-oxime O-benzenesulfonate (749250-84-8) → N-phenyl-N'-(2-cyanophenyl)carbamide (13114-96-0)

Guidance literature:

In 1,4-dioxane; for 0.5h; Heating;

DOI:10.1023/B:COHC.0000018344.95823.d5

Reference yield: 53.0%

phenyl isocyanate (103-71-9) + anthranilic acid nitrile (1885-29-6) → N-phenyl-N'-(2-cyanophenyl)carbamide (13114-96-0)

Guidance literature:

In acetonitrile; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1055/s-0034-1380322

upstream raw materials:

phenyl isocyanate

anthranilic acid nitrile

2-isocyanatobenzonitrile

aniline

Downstream raw materials:

1-deazapurine 1-(2-cyanophenyl)-3-phenylurea

2-oxo-3-phenyl-4-imino-1,2,3,4-tetrahydroquinazoline