4-Bromo-2-nitrobenzonitrile

Base Information

• Chemical Name: 4-Bromo-2-nitrobenzonitrile
• CAS No.: 79603-03-5
• Molecular Formula: C7H3BrN2O2
• Molecular Weight: 227.017
• Hs Code.: 2926909090
• European Community (EC) Number: 858-897-7
• NSC Number: 158356
• DSSTox Substance ID: DTXSID60303443
• Nikkaji Number: J1.346.365D
• Wikidata: Q82048737
• ChEMBL ID: CHEMBL3431415
• Mol file: 79603-03-5.mol

Synonyms:4-bromo-2-nitrobenzonitrile;79603-03-5;4-BROMO-2-NITRO-BENZONITRILE;Benzonitrile, 4-bromo-2-nitro-;4-BROMO-1-CYANO-2-NITROBENZENE;MFCD00087225;NSC158356;2-cyano-5-bromonitrobenzene;SCHEMBL2330159;CHEMBL3431415;DTXSID60303443;TCMDC-143609;CL8207;AKOS015835491;AM82840;CS-W006045;GS-4336;NSC 158356;NSC-158356;SB38810;FT-0738564;EN300-104040;A839721;J-514686;Z1269110754

Chemical Property of 4-Bromo-2-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 0.000122mmHg at 25°C
• Refractive Index: 1.638
• Boiling Point: 335.2 °C at 760 mmHg
• Flash Point: 156.5°C
• PSA: 69.61000
• Density: 1.81g/cm³
• LogP: 2.75218
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.93779
• Heavy Atom Count: 12
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

4-bromo-2-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)[N+](=O)[O-])C#N

Technology Process of 4-Bromo-2-nitrobenzonitrile

There total 10 articles about 4-Bromo-2-nitrobenzonitrile 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: 72.0%

1,4-dibromo-2-nitrobenzene (3460-18-2) + copper(l) cyanide → 4-bromo-2-nitro-benzonitrile (79603-03-5)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 1h;

Reference yield: 70.0%

2-amino-4-bromobenzonitrile (304858-65-9) → 4-bromo-2-nitro-benzonitrile (79603-03-5)

Guidance literature:

2-amino-4-bromobenzonitrile; With trifluoroacetic acid; at 0 ℃; for 0.166667h; Cooling with ice;

With dihydrogen peroxide; at 0 - 50 ℃; for 2.5h;

DOI:10.2174/15734064113096660046

Reference yield: 45.0%

4-bromo-2-nitrobenzoic acid (99277-71-1) + potassium ferrocyanide → 4-bromo-2-nitro-benzonitrile (79603-03-5)

Guidance literature:

With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper diacetate; silver sulfate; In dimethyl sulfoxide; at 140 ℃; for 20h; under 760.051 Torr; chemoselective reaction; Schlenk technique; Green chemistry;

DOI:10.1080/00397911.2018.1494840

upstream raw materials:

4-Bromo-2-nitroaniline

1,4-dibromo-2-nitrobenzene

copper(I) cyanide

m-Bromoaniline

Downstream raw materials:

4-bromo-2-nitrobenzoic acid

2-amino-4-bromobenzoic acid

2-amino-4-bromo-benzoic acid-(2-chloro-ethyl ester)

6-bromobenzothiophene