3-Nitrophenyl isocyanate

Base Information

• Chemical Name: 3-Nitrophenyl isocyanate
• CAS No.: 3320-87-4
• Molecular Formula: C7H4N2O3
• Molecular Weight: 164.12
• Hs Code.: 29291090
• European Community (EC) Number: 222-025-8
• NSC Number: 5385
• DSSTox Substance ID: DTXSID5062976
• Nikkaji Number: J64.498F
• Mol file: 3320-87-4.mol

Synonyms:3-Nitrophenyl isocyanate;3320-87-4;1-Isocyanato-3-nitrobenzene;m-Nitrophenyl isocyanate;3-Nitrophenylisocyanate;Benzene, 1-isocyanato-3-nitro-;Isocyanic acid, m-nitrophenyl ester;1-isocyanato-3-nitro-benzene;NSC 5385;EINECS 222-025-8;AI3-28251;m-nitrophenylisocyanate;3-nitropheny isocyanate;metanitrophenyl isocyanate;3-Isocyanato benzonitrile;SCHEMBL87580;1-Isocyanato-3-nitrobenzene #;3-Nitrophenyl isocyanate, 97%;DTXSID5062976;SCHEMBL12810793;NSC5385;NSC-5385;GEO-02022;MFCD00007220;STK504588;AKOS000121042;AB00859;BB 0260826;FT-0602075;EN300-21661;D97429;W-200308;Z104507882

Chemical Property of 3-Nitrophenyl isocyanate

Chemical Property:

• Appearance/Colour: yellow crystalline solid
• Vapor Pressure: 0.0118mmHg at 25°C
• Melting Point: 51-52 °C(lit.)
• Refractive Index: 1.589
• Boiling Point: 261.1 °C at 760 mmHg
• Flash Point: 111.7 °C
• PSA: 75.25000
• Density: 1.32 g/cm³
• LogP: 2.08530
• Storage Temp.: 0-6°C
• Sensitive.: Moisture Sensitive
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 164.02219199
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

3-Nitrophenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-42/43
• Safety Statements: 22-26-36/37-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=C=O
• Uses: 3-Nitrophenyl isocyanate may be used in chemical synthesis studies.

Technology Process of 3-Nitrophenyl isocyanate

There total 21 articles about 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: 8.0%

meta-dinitrobenzene (99-65-0) + carbon monoxide (201230-82-2) → isocyanic acid (3-nitro-phenyl) ester (3320-87-4) + 1,3-Phenylene diisocyanate (123-61-5)

Guidance literature:

With MoO₃+Fe₂O₃ on Al₂O₃; trimethyleneglycol; In 1,2-dichloro-benzene; at 210 ℃; under 228000 Torr;

DOI:10.1007/BF00951891

Reference yield:

(3-nitrophenyl)carbamic acid benzyl ester (53821-16-2) + ethanolamine (141-43-5) → isocyanic acid (3-nitro-phenyl) ester (3320-87-4) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

at 130 - 170 ℃; Rate constant;

DOI:10.1021/ja01558a019

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 3-nitro-aniline (99-09-2) → isocyanic acid (3-nitro-phenyl) ester (3320-87-4)

Guidance literature:

DOI:10.1021/jo7021026

upstream raw materials:

3-nitro-benzoic acid bromoamide

3-nitrobenzoyl azide

(3-nitro-phenyl)-carbamoyl chloride

(3-nitrophenyl)carbamic acid benzyl ester

Downstream raw materials:

(3-nitro-phenyl)-peroxycarbamic acid tert-butyl ester

(3-nitro-phenyl)-carbamic acid-(4-chloro-but-2-ynyl ester)

Isovaleric anhydride

(3-nitro-phenyl)-carbamic acid undecyl ester

Refernces

• 1、 Akwii, Racheal,Alvina, Karina,Ashraf-Uz-Zaman, Md,Farshbaf, Mohammad Jodeiri,German, Nadezhda A.,Kallem, Raja Reddy,Mikelis, Constantinos M.,Putnam, William,Sajib, Md Sanaullah,Shahi, Sadisna,Trippier, Paul C.,Wang, Wei,Zhang, Ruiwen. "Design, synthesis and structure-activity relationship study of novel urea compounds as FGFR1 inhibitors to treat metastatic triple-negative breast cancer". . . Retrieved 2020/10/12.
• 2、 Hou, Shicheng,Liang, Shishao,Zhang, Chao,Han, Yingmei,Liang, Jianhui,Hu, Hongyu,Zhang, Xingeng,Hu, Chun,Liu, Xiaoping,Zhang, Hong. "Design, synthesis and anticancer activity of a new series of n-aryl-n′-[4-(Pyridin-2-ylmethoxy)benzyl]urea derivatives". . . Retrieved 2021/06/25.