2-Chloro-4-nitrophenyl isocyanate

Base Information

• Chemical Name: 2-Chloro-4-nitrophenyl isocyanate
• CAS No.: 40397-95-3
• Molecular Formula: C7H3ClN2O3
• Molecular Weight: 198.565
• Hs Code.: 2929109000
• European Community (EC) Number: 622-998-2
• DSSTox Substance ID: DTXSID80404901
• Mol file: 40397-95-3.mol

Synonyms:2-Chloro-4-nitrophenyl isocyanate;40397-95-3;2-chloro-4-nitrophenylisocyanate;2-chloro-1-isocyanato-4-nitrobenzene;SCHEMBL1513945;DTXSID80404901;POLDSAUWRJCSOK-UHFFFAOYSA-N;MFCD00037063;AKOS005206793;AKOS015912852;2-Chloro-4-nitrophenyl isocyanate, 99%;FT-0611795;EN300-144774;A825088

Chemical Property of 2-Chloro-4-nitrophenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00191mmHg at 25°C
• Melting Point: 59-63oC(lit.)
• Boiling Point: 291.8oC at 760 mmHg
• Flash Point: 130.3oC
• PSA: 75.25000
• Density: 1.48g/cm3
• LogP: 2.73870
• Sensitive.: Moisture Sensitive
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 197.9832197
• Heavy Atom Count: 13
• Complexity: 247

Purity/Quality:

98%Min ^*data from raw suppliers

2-CHLORO-4-NITROPHENYL ISOCYANATE ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T
• Statements: 20/21/22-36/37/38-25-20/21
• Safety Statements: 26-36-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Chloro-4-nitrophenyl isocyanate

There total 5 articles about 2-Chloro-4-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:

bis(trichloromethyl) carbonate (32315-10-9) + 2-Chloro-4-nitroaniline (121-87-9) → 2-chloro-1-isocyanato-4-nitro-benzene (40397-95-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmcl.2011.11.061

Reference yield:

C13H8N3O6Cl (945388-84-1) → 2-chloro-1-isocyanato-4-nitro-benzene (40397-95-3)

Guidance literature:

With triethylamine; In toluene; for 8h; Heating;

DOI:10.1080/00397910701316862

Reference yield:

2-Chloro-4-nitroaniline (121-87-9) → 2-chloro-1-isocyanato-4-nitro-benzene (40397-95-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / Et₃N / tetrahydrofuran; CH₂Cl₂ / 2 h / 0 - 25 °C

2: Et₃N / toluene / 8 h / Heating

With triethylamine; In tetrahydrofuran; dichloromethane; toluene;

DOI:10.1080/00397910701316862

upstream raw materials:

phosgene

2-Chloro-4-nitroaniline

C₁₃H₈N₃O₆Cl

bis(trichloromethyl) carbonate

Downstream raw materials:

(2-chloro-4-nitro-phenyl)-carbamic acid methyl ester

(2-Chloro-4-nitro-phenyl)-carbamic acid 3-methoxycarbonylamino-phenyl ester

C₁₀H₁₁N₄O₅Cl

C₁₃H₉ClFN₃O₃

Refernces

• 1、 Mallakpour, Shadpour,Rafiee, Zahra. "Novel and efficient synthesis of 4-substituted-1,2,4-triazolidine-3,5- diones from anilines". . p. 1927 - 1934. Retrieved 2008/02/04.