Benzene, [(2-isocyanatoethoxy)methyl]-

Base Information

• Chemical Name: Benzene, [(2-isocyanatoethoxy)methyl]-
• CAS No.: 78407-19-9
• Molecular Formula: C10H11NO2
• Molecular Weight: 177.203
• DSSTox Substance ID: DTXSID10477522
• Nikkaji Number: J2.018.937A
• Mol file: 78407-19-9.mol

Synonyms:2-isocyanatoethoxymethylbenzene;Benzene, [(2-isocyanatoethoxy)methyl]-;78407-19-9;2-benzyloxyethylisocyanate;PhCH2O(CH2)2NCO;2-benzyloxy-ethylisocyanate;SCHEMBL343803;DTXSID10477522;PKNRMJJCVUBNTM-UHFFFAOYSA-N;[(2-isocyanatoethoxy)methyl]benzene;EN300-7056801

Chemical Property of Benzene, [(2-isocyanatoethoxy)methyl]-

Chemical Property:

• Boiling Point: 255.8±23.0 °C(Predicted)
• PSA: 38.66000
• Density: 1.02±0.1 g/cm3(Predicted)
• LogP: 1.53900
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 170

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COCCN=C=O

Technology Process of Benzene, [(2-isocyanatoethoxy)methyl]-

There total 3 articles about Benzene, [(2-isocyanatoethoxy)methyl]- 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: 42.0%

bis(trichloromethyl) carbonate (32315-10-9) + 2-(phenylmethoxy)-ethylamine hydrochloride (10578-75-3) → [(2-isocyanatoethoxy)methyl]benzene (78407-19-9)

Guidance literature:

2-(phenylmethoxy)-ethylamine hydrochloride; With sodium hydrogencarbonate; In dichloromethane; at 20 ℃; for 0.166667h;

bis(trichloromethyl) carbonate; In dichloromethane; at 0 ℃; for 0.5h;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + O-benzylethanolamine (38336-04-8) → [(2-isocyanatoethoxy)methyl]benzene (78407-19-9)

Guidance literature:

In dichloromethane; for 0.5h;

DOI:10.1021/jo0351872

Reference yield:

tert-butyl (2-(benzyloxy)ethyl)carbamate (634925-24-9) → [(2-isocyanatoethoxy)methyl]benzene (78407-19-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride / diethyl ether / 20 °C

2.1: sodium hydrogencarbonate / dichloromethane / 0.17 h / 20 °C

2.2: 0.5 h / 0 °C

With hydrogenchloride; sodium hydrogencarbonate; In diethyl ether; dichloromethane;

upstream raw materials:

bis(trichloromethyl) carbonate

O-benzylethanolamine

tert-butyl (2-(benzyloxy)ethyl)carbamate

2-(phenylmethoxy)-ethylamine hydrochloride

Downstream raw materials:

1-(2-benzyloxyethyl)-3-(6-nonyl-4-oxo-1,4-dihydropyrimidin-2-yl)urea

1-(2-benzyloxy-ethyl)-3-(6-nonyl-4-oxo-1,4-dihydropyrimidin-2-yl)urea