3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea

Base Information

• Chemical Name: 3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea
• CAS No.: 58890-25-8
• Deprecated CAS: 1454597-69-3,1469859-13-9
• Molecular Formula: C27H36 N4 O2
• Molecular Weight: 448.6
• European Community (EC) Number: 406-370-3,611-759-8
• NSC Number: 527816
• UNII: 3LCH6WU7RB
• DSSTox Substance ID: DTXSID90326423
• Nikkaji Number: J3.440.274D
• Wikidata: Q82087365
• Mol file: 58890-25-8.mol

Synonyms:58890-25-8;3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea;3LCH6WU7RB;1-cyclohexyl-3-[4-[[4-(cyclohexylcarbamoylamino)phenyl]methyl]phenyl]urea;UNII-3LCH6WU7RB;NSC 527816;EC 406-370-3;NSC-527816;N,N''-(methylenedi-4,1-phenylene)bis N'-cyclohexyl-Urea;Urea, N,N''-(methylenedi-4,1-phenylene)bis(N'-cyclohexyl-;Urea, N,N''-(methylenedi-4,1-phenylene)bis[N'-cyclohexyl-;NSC527816;ST50987637;Oprea1_798808;SCHEMBL822967;DTXSID90326423;EX-A7249;AKOS003408661;1,1'-Methylenebis(1,4-phenylene)bis(3-cyclohexylurea);N,N''-(Methylenedi-4,1-phenylene)bis[N'-cyclohexylurea];N',N'''-[methylenebis(4,1-phenylene)]bis(N-cyclohexylurea);N-cyclohexyl-N'-[4-(4-{[(cyclohexylamino)carbonyl]amino}benzyl)phenyl]urea

Chemical Property of 3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea

Chemical Property:

• Vapor Pressure: 0.35Pa at 25℃
• Boiling Point: 594.4oC at 760 mmHg
• Flash Point: 155.8oC
• PSA: 82.26000
• Density: 1.17g/cm3
• LogP: 7.11360
• Water Solubility.: 1mg/L at 20℃
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 448.28382640
• Heavy Atom Count: 33
• Complexity: 547

Purity/Quality:

99.9% ^*data from raw suppliers

4,4'-METHYLENEBIS(1-CYCLOHEXYL-3-PHENYLUREA) AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43-53
• Safety Statements: 24-37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NC4CCCCC4

Technology Process of 3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea

There total 4 articles about 3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea 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:

cyclohexylamine (108-91-8,157973-60-9) + di(4-isocyanatophenyl)methane (101-68-8,25686-28-6,97568-33-7) → 1.1'--bis-<3-cyclohexyl>-harnstoff (58890-25-8)

Guidance literature:

In benzene;

DOI:10.1021/jo01067a101

Reference yield:

2-(Cyclohexylidenaminothio)benzothiazol (40576-90-7) → 1.1'--bis-<3-cyclohexyl>-harnstoff (58890-25-8)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄ / ethanol

2: benzene

With sodium tetrahydroborate; In ethanol; benzene;

DOI:10.1021/jo01067a101

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 1.1'--bis-<3-cyclohexyl>-harnstoff (58890-25-8)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH / ethanol / 0.5 h / 70 - 72 °C

2: NaBH₄ / ethanol

3: benzene

With sodium hydroxide; sodium tetrahydroborate; In ethanol; benzene;

DOI:10.1021/jo01067a101

upstream raw materials:

N-(cyclohexyl)benzothiazole-2-sulfenamide

di(4-isocyanatophenyl)methane

cyclohexylamine

2-(Cyclohexylidenaminothio)benzothiazol