3-Ethylphenyl isocyanate

Base Information

• Chemical Name: 3-Ethylphenyl isocyanate
• CAS No.: 23138-58-1
• Molecular Formula: C9H9 N O
• Molecular Weight: 147.177
• Hs Code.: 2929109000
• European Community (EC) Number: 626-045-1
• DSSTox Substance ID: DTXSID50377810
• Nikkaji Number: J410.628H
• Mol file: 23138-58-1.mol

Synonyms:3-Ethylphenyl isocyanate;1-ethyl-3-isocyanatobenzene;23138-58-1;3-ethylphenylisocyanate;Benzene, 1-ethyl-3-isocyanato-;SCHEMBL58461;1-ethyl-3-isocyanato-benzene;3-Ethylphenyl isocyanate, 98%;DTXSID50377810;BBL037644;GEO-01373;MFCD00013870;STK502538;AKOS005171071;FS-5428;FT-0615665;EN300-146917;W-200242

Chemical Property of 3-Ethylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.15mmHg at 25°C
• Refractive Index: n20/D 1.526(lit.)
• Boiling Point: 215.2°Cat760mmHg
• Flash Point: 74.8°C
• PSA: 29.43000
• Density: 0.98g/cm³
• LogP: 2.21630
• Sensitive.: Moisture Sensitive
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

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

3-Ethylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)N=C=O

Technology Process of 3-Ethylphenyl isocyanate

There total 2 articles about 3-Ethylphenyl 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) + m-ethylaniline (587-02-0) → 1-ethyl-3-isocyanatobenzene (23138-58-1)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; toluene; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2009.09.051

Reference yield:

→ 1-ethyl-3-isocyanatobenzene (23138-58-1)

Guidance literature:

3-Aethyl-anilin-hydrochlorid, Phosgen;

Reference yield: 99.0%

ethyl 4-piperidone-3-carboxylate hydrochloride (4644-61-5) + 1-ethyl-3-isocyanatobenzene (23138-58-1) → ethyl 1-{[(3-ethylphenyl)amino]carbonyl}-4-oxopiperidine-3-carboxylate (1095717-40-0)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2011.03.084

upstream raw materials:

phosgene

m-ethylaniline

Downstream raw materials:

N-(3-ethylphenyl)-N'-[4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)phenyl]urea

N-{4-[4-amino-6-(2-{[tert-butyl(dimethyl)silyl]oxy}ethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl}-N'-(3-ethylphenyl)urea