1-Isocyanato-4-(pentyloxy)benzene

Base Information

• Chemical Name: 1-Isocyanato-4-(pentyloxy)benzene
• CAS No.: 32223-67-9
• Molecular Formula: C12H15NO2
• Molecular Weight: 205.257
• DSSTox Substance ID: DTXSID80552214
• Nikkaji Number: J2.466.179B
• Mol file: 32223-67-9.mol

Synonyms:1-isocyanato-4-(pentyloxy)benzene;32223-67-9;1-isocyanato-4-pentoxybenzene;Benzene, 1-isocyanato-4-(pentyloxy)-;1-Isocyanato-4-pentyloxybenzene;DTXSID80552214;A1-05206

Chemical Property of 1-Isocyanato-4-(pentyloxy)benzene

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC1=CC=C(C=C1)N=C=O

Technology Process of 1-Isocyanato-4-(pentyloxy)benzene

There total 3 articles about 1-Isocyanato-4-(pentyloxy)benzene 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: 80.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-pentyloxyaniline (39905-50-5) → 1-isocyanato-4-(pentyloxy)benzene (32223-67-9)

Guidance literature:

In ethyl acetate; for 4h; Heating;

DOI:10.1080/00397910601055156

Reference yield:

4-(pentyloxy)benzoic acid (15872-41-0) → 1-isocyanato-4-(pentyloxy)benzene (32223-67-9)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 - 105 ℃; for 1.16667h; Inert atmosphere;

DOI:10.1016/j.bmcl.2009.11.080

Reference yield:

→ 1-isocyanato-4-(pentyloxy)benzene (32223-67-9)

Guidance literature:

entspr. Amin, Phosgen;

upstream raw materials:

bis(trichloromethyl) carbonate

4-pentyloxyaniline

4-(pentyloxy)benzoic acid

Downstream raw materials:

(4-Pentyloxy-phenyl)-carbamic acid 2-morpholin-4-yl-ethyl ester; hydrochloride

(4-Pentyloxy-phenyl)-carbamic acid (1S,2S)-2-pyrrolidin-1-yl-cyclohexyl ester; hydrochloride

2-hydroxy-1-oxo-N-(4-(pentyloxy)phenyl)-2,3-dihydro-1H-indene-2-carboxamide

C₂₁H₂₃NO₃

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