4'-Isocyanatobenzo-18-crown-6

Base Information

• Chemical Name: 4'-Isocyanatobenzo-18-crown-6
• CAS No.: 83935-63-1
• Molecular Formula: C₁₇H₂₃NO₇
• Molecular Weight: 353.372
• DSSTox Substance ID: DTXSID30369152
• Nikkaji Number: J1.912.663C
• Mol file: 83935-63-1.mol

Synonyms:4'-Isocyanatobenzo-18-crown-6;83935-63-1;ST50826266;DTXSID30369152;3,4-[Ethylenebis(oxyethyleneoxyethyleneoxy)]phenyl isocyanate

Chemical Property of 4'-Isocyanatobenzo-18-crown-6

Chemical Property:

• Vapor Pressure: 1.8E-10mmHg at 25°C
• Melting Point: 61oC
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 508.8°C at 760 mmHg
• Flash Point: 212.7°C
• PSA: 84.81000
• Density: 1.21g/cm³
• LogP: 1.49150
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 353.14745207
• Heavy Atom Count: 25
• Complexity: 389

Purity/Quality:

98%Min ^*data from raw suppliers

4'-ISOCYANATOBENZO-18-CROWN-6 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCOCCOC2=C(C=CC(=C2)N=C=O)OCCOCCO1

Technology Process of 4'-Isocyanatobenzo-18-crown-6

There total 2 articles about 4'-Isocyanatobenzo-18-crown-6 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: 87.4%

phosgene (75-44-5) + 4-aminobenzo-18-crown-6 (68941-06-0) → 4'-isocyanatobenzo-18-crown-6 (83935-63-1)

Guidance literature:

In chlorobenzene; Heating;

Reference yield:

2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin (14098-24-9) → 4'-isocyanatobenzo-18-crown-6 (83935-63-1)

Guidance literature:

Multi-step reaction with 2 steps

2: 87.4 percent / chlorobenzene / Heating

In chlorobenzene;

Reference yield:

3-diphenylpropyl amine (5586-73-2) + 4'-isocyanatobenzo-18-crown-6 (83935-63-1) → 1-(6,7,9,10,12,13,15,16,18,19-Decahydro-5,8,11,14,17,20-hexaoxa-benzocyclooctadecen-2-yl)-3-(3,3-diphenyl-propyl)-urea (83935-65-3)

Guidance literature:

In dichloromethane; Yield given; Ambient temperature;

upstream raw materials:

phosgene

4-aminobenzo-18-crown-6

2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin

Downstream raw materials:

1-(6,7,9,10,12,13,15,16,18,19-Decahydro-5,8,11,14,17,20-hexaoxa-benzocyclooctadecen-2-yl)-3-(3,3-diphenyl-propyl)-urea

1-(6,7,9,10,12,13,15,16,18,19-Decahydro-5,8,11,14,17,20-hexaoxa-benzocyclooctadecen-2-yl)-3-[2-(3,4-dimethoxy-phenyl)-ethyl]-urea

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