Benzene, 1-isocyanato-3-(pentyloxy)-

Base Information

• Chemical Name: Benzene, 1-isocyanato-3-(pentyloxy)-
• CAS No.: 32223-66-8
• Molecular Formula: C12H15NO2
• Molecular Weight: 205.257
• DSSTox Substance ID: DTXSID60482146
• Mol file: 32223-66-8.mol

Synonyms:32223-66-8;Benzene, 1-isocyanato-3-(pentyloxy)-;DTXSID60482146

Chemical Property of Benzene, 1-isocyanato-3-(pentyloxy)-

Chemical Property:

• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzene, 1-isocyanato-3-(pentyloxy)-

There total 7 articles about Benzene, 1-isocyanato-3-(pentyloxy)- 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:

phosgene (75-44-5) + 3-n-pentyloxyaniline (41240-78-2) → 3-n-pentyloxyphenylisocyanate (32223-66-8)

Guidance literature:

In toluene;

Reference yield:

m-pentyloxybenzoic acid (110698-30-1) → 3-n-pentyloxyphenylisocyanate (32223-66-8)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In benzene; at 20 ℃; for 5h; Inert atmosphere; Reflux;

DOI:10.1021/ml300005w

Reference yield:

3-(n-pentyloxy)benzaldehyde (24083-06-5) → 3-n-pentyloxyphenylisocyanate (32223-66-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium dihydrogenphosphate; sodium chlorite; dihydrogen peroxide / water; acetonitrile / 0 - 10 °C

2: diphenyl phosphoryl azide; triethylamine / benzene / 5 h / 20 °C / Inert atmosphere; Reflux

With sodium chlorite; sodium dihydrogenphosphate; diphenyl phosphoryl azide; dihydrogen peroxide; triethylamine; In water; acetonitrile; benzene; 2: Curtius rearrangement;

DOI:10.1021/ml300005w

upstream raw materials:

phosgene

3-n-pentyloxyaniline

3-(n-pentyloxy)benzaldehyde

m-pentyloxybenzoic acid

Downstream raw materials:

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

(3-Pentyloxy-phenyl)-carbamic acid 2-azepan-1-yl-1-propoxymethyl-ethyl ester

bis(3-pentyloxyphenyl)urea

(3-Pentyloxy-phenyl)-carbamic acid (1S,2S)-2-diethylamino-cyclopentyl ester; hydrochloride