5-Methyl-2-nitrophenyl isocyanate

Base Information

• Chemical Name: 5-Methyl-2-nitrophenyl isocyanate
• CAS No.: 152645-33-5
• Molecular Formula: C8H6N2O3
• Molecular Weight: 178.147
• Hs Code.: 2929109000
• European Community (EC) Number: 621-135-7
• DSSTox Substance ID: DTXSID40404780
• Mol file: 152645-33-5.mol

Synonyms:5-Methyl-2-nitrophenyl isocyanate;152645-33-5;2-isocyanato-4-methyl-1-nitrobenzene;SCHEMBL3843245;DTXSID40404780;AKOS013152961;EN300-275646;J-008942

Chemical Property of 5-Methyl-2-nitrophenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000842mmHg at 25°C
• Refractive Index: 1.578
• Boiling Point: 305 °C at 760 mmHg
• Flash Point: 138.3 °C
• PSA: 75.25000
• Density: 1.27 g/cm³
• LogP: 2.39370
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.03784206
• Heavy Atom Count: 13
• Complexity: 242

Purity/Quality:

98%Min ^*data from raw suppliers

5-Methyl-2-nitrophenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)[N+](=O)[O-])N=C=O

Technology Process of 5-Methyl-2-nitrophenyl isocyanate

There total 1 articles about 5-Methyl-2-nitrophenyl 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: 85.0%

phosgene (75-44-5) + 5-methyl-2-nitroaniline (578-46-1) → 5-Methyl-2-nitrophenyl isocyanate (152645-33-5)

Guidance literature:

In toluene; 1.) ice-cooling, 15 min, 2.) 95-100 deg C, 2 h;

DOI:10.1021/jo00074a059

Reference yield: 71.0%

ethyl (2-chloroaceto)acetate (638-07-3) + 5-Methyl-2-nitrophenyl isocyanate (152645-33-5) → 4,5-Dihydro-2-<(5-methyl-2-nitrophenyl)amino>-4-oxo-3-furancarboxylic acid ethyl ester

Guidance literature:

With triethylamine; In dichloromethane; Ambient temperature;

DOI:10.1021/jo00074a059

Reference yield: 66.8%

4-((1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)aniline (875765-02-9) + 5-Methyl-2-nitrophenyl isocyanate (152645-33-5) → 1-(5-methyl-2-nitrophenyl)-3-(4-((1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)phenyl)urea

Guidance literature:

In dichloromethane; at 0 - 20 ℃;

DOI:10.3390/molecules22040542

upstream raw materials:

phosgene

5-methyl-2-nitroaniline

Refernces