4-Methoxy-2-nitrophenyl isocyanate

Base Information

• Chemical Name: 4-Methoxy-2-nitrophenyl isocyanate
• CAS No.: 117162-85-3
• Molecular Formula: C8H6 N2 O4
• Molecular Weight: 194.147
• Hs Code.: 2929109000
• European Community (EC) Number: 621-104-8
• DSSTox Substance ID: DTXSID00403193
• Mol file: 117162-85-3.mol

Synonyms:1-isocyanato-4-methoxy-2-nitrobenzene;117162-85-3;4-Methoxy-2-nitrophenyl isocyanate;4-METHOXY-2-NITROPHENYL ISOCYANATE 97;SCHEMBL3836840;4-methoxy-2-nitrophenylisocyanate;DTXSID00403193;MFCD01863696;STK504605;AKOS000265755;4-Methoxy-2-nitrophenyl isocyanate, 97%;FT-0679338;EN300-1869690;J-003523

Chemical Property of 4-Methoxy-2-nitrophenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00017mmHg at 25°C
• Melting Point: 79-82 °C(lit.)
• Refractive Index: 1.566
• Boiling Point: 330.1°C at 760 mmHg
• Flash Point: 153.4°C
• PSA: 84.48000
• Density: 1.33g/cm³
• LogP: 2.09390
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.03275668
• Heavy Atom Count: 14
• Complexity: 257

Purity/Quality:

98%min ^*data from raw suppliers

4-Methoxy-2-nitrophenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]

Technology Process of 4-Methoxy-2-nitrophenyl isocyanate

There total 2 articles about 4-Methoxy-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: 51.0%

→ 1-isocyanato-4-methoxy-2-nitrobenzene (117162-85-3)

Guidance literature:

With triethylamine; In ethyl acetate; at 0 - 80 ℃; for 19.33h; Inert atmosphere;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 4-methoxy-2-nitroaniline (96-96-8) → 1-isocyanato-4-methoxy-2-nitrobenzene (117162-85-3)

Guidance literature:

In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.3184/174751913X13663925002708

Reference yield: 84.0%

1-isocyanato-4-methoxy-2-nitrobenzene (117162-85-3) + aniline (62-53-3) → 1-(4-methoxy-2-nitrophenyl)-3-phenylurea (13142-93-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; Cooling with ice;

DOI:10.1021/ml500211c

upstream raw materials:

bis(trichloromethyl) carbonate

4-methoxy-2-nitroaniline

Downstream raw materials:

1,3-bis(4-methoxy-2-nitrophenyl)urea

(E)-4-[3-(3-(4-methoxy-2-nitrophenyl)ureido)phenyl]-1-[1′-deoxy-2′,3′,4′,6′-tetra-O-acetyl-β-D-glucopyranos-1′-yl]but-3-en-2-one

(E)-4-[3-(3-(4-methoxy-2-nitrophenyl)ureido)phenyl]-1-[1′-deoxy-β-D-glucopyranos-1′-yl]but-3-en-2-one

1-(4-methoxy-2-nitrophenyl)-3-phenylurea

Refernces

• 1、 Zhou, Shuguang,Yao, Ting,Yi, Jicheng,Li, Dashuai,Xiong, Jing. "A simple and efficient synthesis of diaryl ureas with reduction of the intermediate isocyanate by triethylamine". . p. 315 - 319. Retrieved 2013/07/27.