2-Ethoxyphenyl isocyanate

Base Information

• Chemical Name: 2-Ethoxyphenyl isocyanate
• CAS No.: 5395-71-1
• Molecular Formula: C9H9NO2
• Molecular Weight: 163.176
• Hs Code.: 29291000
• European Community (EC) Number: 625-560-9
• NSC Number: 4144
• UNII: XNW9DZU926
• DSSTox Substance ID: DTXSID8063832
• Nikkaji Number: J410.620B
• Mol file: 5395-71-1.mol

Synonyms:2-Ethoxyphenyl isocyanate;5395-71-1;1-Ethoxy-2-isocyanatobenzene;o-Ethoxyphenyl isocyanate;Benzene, 1-ethoxy-2-isocyanato-;Isocyanic acid, o-ethoxyphenyl ester;2-Ethoxyphenylisocyanate;AI3-24266;NSC 4144;NSC-4144;MFCD00002007;ethoxyphenyl isocyanate;2-ethoxy phenyl isocyanate;XNW9DZU926;SCHEMBL1021154;1-Ethoxy-2-isocyanatobenzene #;DTXSID8063832;2-Ethoxyphenyl isocyanate, 98%;NSC4144;GEO-01306;STK504587;AKOS000182855;BB 0254403;FT-0612219;E85504;EN300-146985;W-200416;F1945-0019

Chemical Property of 2-Ethoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 0.0703mmHg at 25°C
• Refractive Index: n20/D 1.5185(lit.)
• Boiling Point: 229.2 °C at 760 mmHg
• Flash Point: 102.2 °C
• PSA: 38.66000
• Density: 1.04 g/cm³
• LogP: 2.05260
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 163.063328530
• Heavy Atom Count: 12
• Complexity: 175

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Ethoxyphenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn,C
• Hazard Codes: Xn,T,C
• Statements: 20/21/22-36/37/38-42/43-42
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC1=CC=CC=C1N=C=O

Technology Process of 2-Ethoxyphenyl isocyanate

There total 6 articles about 2-Ethoxyphenyl isocyanate 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) + ortho-phenitidine (94-70-2) → 2-ethoxyphenyl isocyanate (5395-71-1)

Guidance literature:

Reference yield:

C9H10ClNO2 → 2-ethoxyphenyl isocyanate (5395-71-1)

Guidance literature:

With triethylamine; In dichloromethane; toluene; for 0.25h;

DOI:10.1021/jm960853v

Reference yield:

ortho-phenitidine (94-70-2) → 2-ethoxyphenyl isocyanate (5395-71-1)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene; CH₂Cl₂ / 0.25 h / 0 °C

2: NEt₃ / toluene; CH₂Cl₂ / 0.25 h

With triethylamine; In dichloromethane; toluene;

DOI:10.1021/jm960853v

upstream raw materials:

phosgene

ortho-phenitidine

2-amino-phenol

2-(acetylamino)phenol

Downstream raw materials:

o-ethoxyphenylcarbamic acid 2-piperidineethyl ester

1-(2-Ethoxy-phenyl)-3-((1R,3R,5S)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-urea

(2-Ethoxy-phenyl)-carbamic acid 5-hydroxy-4-oxo-4H-pyran-2-ylmethyl ester

Refernces

• 1、 Soulier, Jean-Louis,Yang, Donglai,Brémont, Béatrice,Croci, Tiziano,Guzzi, Umberto,Langlois, Michel. "Arylcarbamate derivatives of 1-piperidineethanol as potent ligands for 5-HT4 receptors". . p. 1755 - 1761. Retrieved 2007/10/03.
• 2、 -. "Synthesis of isocyanates from nitroalkanes". . . Retrieved 2008/06/13.