2-Ethyl-6-methylphenyl isocyanate

Base Information

• Chemical Name: 2-Ethyl-6-methylphenyl isocyanate
• CAS No.: 75746-71-3
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2929109000
• European Community (EC) Number: 623-310-3
• DSSTox Substance ID: DTXSID00371368
• Nikkaji Number: J1.033.522A
• Mol file: 75746-71-3.mol

Synonyms:2-Ethyl-6-methylphenyl isocyanate;75746-71-3;1-ethyl-2-isocyanato-3-methylbenzene;SCHEMBL1022432;DTXSID00371368;YMAVXDRFOILNKI-UHFFFAOYSA-N;MFCD00013855;2-ETHYL-6-METHYLPHENylisoCYANATE;AKOS009158419;2-Ethyl-6-methylphenyl isocyanate, 98%;FT-0612256;EN300-146745;A838502

Chemical Property of 2-Ethyl-6-methylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0453mmHg at 25°C
• Refractive Index: n20/D 1.532(lit.)
• Boiling Point: 237.2 °C at 760 mmHg
• Flash Point: 84.3 °C
• PSA: 29.43000
• Density: 0.97 g/cm³
• LogP: 2.52470
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

99%, ^*data from raw suppliers

2-Ethyl-6-methylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,C
• Hazard Codes: Xn,T,C
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=CC(=C1N=C=O)C

Technology Process of 2-Ethyl-6-methylphenyl isocyanate

There total 3 articles about 2-Ethyl-6-methylphenyl 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: 72.0%

carbon dioxide (124-38-9,18923-20-1) + 6-ethyl-o-toluidine (24549-06-2) → 1-ethyl-2-isocyanato-3-methylbenzene (75746-71-3)

Guidance literature:

With tributylphosphine; di-isopropyl azodicarboxylate; In dichloromethane; at -78 - 20 ℃; under 760 Torr;

DOI:10.1021/jo982362j

Reference yield:

phosgene (75-44-5) + 6-ethyl-o-toluidine (24549-06-2) → 1-ethyl-2-isocyanato-3-methylbenzene (75746-71-3)

Guidance literature:

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

DOI:10.1016/j.bmc.2009.09.051

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 6-ethyl-o-toluidine (24549-06-2) → 1-ethyl-2-isocyanato-3-methylbenzene (75746-71-3)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; for 2h; Reflux;

DOI:10.1002/adsc.201400078

upstream raw materials:

carbon dioxide

6-ethyl-o-toluidine

phosgene

bis(trichloromethyl) carbonate

Downstream raw materials:

1-(2-ethyl-6-methylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea

C₁₈H₂₀N₂O₃

2-chloro-3-(2-ethyl-6-methylphenyl)quinazoline-4(3H)-one

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