2,6-Diethylphenyl isocyanate

Base Information

• Chemical Name: 2,6-Diethylphenyl isocyanate
• CAS No.: 20458-99-5
• Molecular Formula: C11H13 N O
• Molecular Weight: 175.23
• Hs Code.: 2929109000
• European Community (EC) Number: 623-188-1
• ChEMBL ID: CHEMBL111198
• DSSTox Substance ID: DTXSID80408929
• Nikkaji Number: J267.194H
• Mol file: 20458-99-5.mol

Synonyms:2,6-Diethylphenyl isocyanate;20458-99-5;1,3-diethyl-2-isocyanatobenzene;2,6-Diethylphenylisocyanate;Benzene, 1,3-diethyl-2-isocyanato-;1,3-Diethyl-2-isocyanato-benzene;CHEMBL111198;MFCD00019912;SCHEMBL1457739;DTXSID80408929;1, 3-diethyl-2-isocyanatobenzene;2,6-Diethylphenyl isocyanate, 98%;BDBM50409550;AKOS009158262;FT-0610639;EN300-146799;A814580;J-013337

Chemical Property of 2,6-Diethylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0127mmHg at 25°C
• Refractive Index: n20/D 1.528(lit.)
• Boiling Point: 259.8°Cat760mmHg
• Flash Point: 93.8°C
• PSA: 29.43000
• Density: 0.96g/cm³
• LogP: 2.77870
• Sensitive.: Moisture Sensitive
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

99% ^*data from raw suppliers

2,6-Diethylphenylisocyanate 94% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,6-Diethylphenyl isocyanate

There total 4 articles about 2,6-Diethylphenyl 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: 100.0%

2,6-diethylaniline (579-66-8) + bis(trichloromethyl) carbonate (32315-10-9) → 2,6-diethylphenylisocyanate (20458-99-5)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; Heating;

DOI:10.1248/cpb.51.1273

Reference yield: 89.0%

→ Hg + 2,6-diethylphenylisocyanate (20458-99-5)

Guidance literature:

Reference yield: 86.12%

→ 2,6-diethylphenylisocyanate (20458-99-5)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

upstream raw materials:

2,6-diethylaniline

carbon dioxide

bis(trichloromethyl) carbonate

Downstream raw materials:

1-{[(E)-4-Chloro-2-methyl-phenylimino]-methyl}-3-(2,6-diethyl-phenyl)-1-methyl-urea

5-amino-N-(2,6-diethylphenyl)-3-hydroxy-1H-pyrazole-1-carboxamide

3-amino-N-(2,6-diethylphenyl)-5-hydroxy-1H-pyrazole-1-carboxamide

N-<2,6-Diethyl-phenyl>-N-hydroxymethyl-carbamidsaeure-methylester

Refernces

• 1、 Kakuta, Hiroki,Tanatani, Aya,Nagasawa, Kazuo,Hashimoto, Yuichi. "Specific nonpeptide inhibitors of puromycin-sensitive aminopeptidase with a 2,4(1H,3H)-quinazolinedione skeleton.". . p. 1273 - 1282. Retrieved 2007/10/03.
• 2、 Saylik, Dilek,Horvath, Michael J.,Elmes, Patricia S.,Jackson, W. Roy,Lovel, Craig G.,Moody, Keith. "Preparation of isocyanates from primary amines and carbon dioxide using Mitsunobu chemistry". . p. 3940 - 3946. Retrieved 2007/10/03.