4-Chloro-3-nitrophenyl isocyanate

Base Information

• Chemical Name: 4-Chloro-3-nitrophenyl isocyanate
• CAS No.: 40397-96-4
• Molecular Formula: C7H3ClN2O3
• Molecular Weight: 198.565
• Hs Code.: 2929109000
• European Community (EC) Number: 677-380-5
• DSSTox Substance ID: DTXSID10193391
• Nikkaji Number: J2.639.301I
• Mol file: 40397-96-4.mol

Synonyms:4-Chloro-3-nitrophenyl isocyanate;40397-96-4;1-Chloro-4-isocyanato-2-nitrobenzene;4-Chloro-3-nitrophenylisocyanate;3-nitro-4-chlorophenyl isocyanate;Isocyanic Acid 4-Chloro-3-nitrophenyl Ester;SCHEMBL1020966;DTXSID10193391;MFCD00037062;AKOS015889057;1-chloro-4-isocyanato-2-nitro-benzene;AS-9313;1-Chloro-4-isocyanato-2-nitrobenzene #;CS-0268918;FT-0618093;I0564;D91183;EN300-1967847;A825089

Chemical Property of 4-Chloro-3-nitrophenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000794mmHg at 25°C
• Melting Point: 65 °C
• Refractive Index: 1.612
• Boiling Point: 306 °C at 760 mmHg
• Flash Point: 138.9 °C
• PSA: 75.25000
• Density: 1.48 g/cm³
• LogP: 2.73870
• Sensitive.: Moisture Sensitive
• XLogP3: 3.1
• 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% ^*data from raw suppliers

4-Chloro-3-nitrophenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 23/24/25-36/37/38-42/43-20/21/22
• Safety Statements: 22-26-36/37/39-45-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=O)[N+](=O)[O-])Cl

Technology Process of 4-Chloro-3-nitrophenyl isocyanate

There total 1 articles about 4-Chloro-3-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:

4-Chloro-3-nitroaniline (635-22-3) + bis(trichloromethyl) carbonate (32315-10-9) → 3-nitro-4-chlorophenyl isocyanate (40397-96-4)

Guidance literature:

In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112866

Reference yield: 92.0%

3-fluoro-4-methyl-phenylamine (452-77-7) + 3-nitro-4-chlorophenyl isocyanate (40397-96-4) → C14H11ClFN3O3

Guidance literature:

In dichloromethane; at 20 ℃; for 1h;

DOI:10.1002/cmdc.202000786

Reference yield: 81.0%

3-[2-(trifluoromethyl)-4'-chlorobenzhydryloxy]azetidine hydrochloride + 3-nitro-4-chlorophenyl isocyanate (40397-96-4) → 3-[2-(trifluoromethyl)-4'-chlorobenzhydryloxy]-N-(4-chloro-3-nitrophenyl)azetidine-1-carboxamide

Guidance literature:

With MP-carbonate; In dichloromethane; at 20 ℃;

upstream raw materials:

4-Chloro-3-nitroaniline

bis(trichloromethyl) carbonate

Downstream raw materials:

(4-Chloro-3-nitro-phenyl)-carbamic acid 5-chloro-2-(2,4-dichloro-phenoxy)-phenyl ester

1-(4-Chlor-3-nitro-phenyl)-3-cyclopropyl-harnstoff

4-(4-chloro-3-nitrophenylureido)phenoxyisobutyric acid

N-(4-Chloro-3-nitrophenyl)-N'-{4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}urea

Refernces