3-Bromo-5-nitrobenzonitrile

Base Information

• Chemical Name: 3-Bromo-5-nitrobenzonitrile
• CAS No.: 49674-15-9
• Molecular Formula: C7H3BrN2O2
• Molecular Weight: 227.017
• Hs Code.: 2926909090
• European Community (EC) Number: 801-037-2
• DSSTox Substance ID: DTXSID60408907
• Wikidata: Q72448549
• Mol file: 49674-15-9.mol

Synonyms:3-bromo-5-nitrobenzonitrile;49674-15-9;3-NITRO-5-BROMOBENZONITRILE;MFCD00463804;Benzonitrile, 3-bromo-5-nitro-;1-Bromo-3-cyano-5-nitrobenzene;SCHEMBL3511140;DTXSID60408907;RQGCXODNTLHVQJ-UHFFFAOYSA-N;ZBA67415;AKOS005442639;AS-42006;SY296794;CS-0060188;FT-0696458;EN300-211543;A871756;3-Bromo-5-nitrobenzonitrile;3-Nitro-5-bromobenzonitrile;Benzonitrile, 3-broMo-5-nitro-

Chemical Property of 3-Bromo-5-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 0.00323mmHg at 25°C
• Melting Point: 84-85oC
• Boiling Point: 283.1oC at 760 mmHg
• Flash Point: 125oC
• PSA: 69.61000
• Density: 1.81g/cm3
• LogP: 2.75218
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• 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

3-Bromo-5-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-5-nitrobenzonitrile

There total 5 articles about 3-Bromo-5-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: 88.8%

2-amino-3-bromo-5-nitrobenzonitrile (17601-94-4) → 3-bromo-5-nitrobenzonitrile (49674-15-9)

Guidance literature:

With sulfuric acid; sodium nitrite; In ethanol; at 90 ℃; for 12h;

Reference yield:

3-bromo-5-nitro-benzoic acid (6307-83-1) → 3-bromo-5-nitrobenzonitrile (49674-15-9)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / 2 h / Reflux

2: ammonium hydroxide / 20 °C / Cooling with ice

3: thionyl chloride / 18 h / Reflux

With ammonium hydroxide; thionyl chloride;

DOI:10.1016/j.bmcl.2011.04.047

Reference yield:

3-bromo-5-nitrobenzamide (54321-80-1) → 3-bromo-5-nitrobenzonitrile (49674-15-9)

Guidance literature:

With thionyl chloride; for 18h; Reflux;

DOI:10.1016/j.bmcl.2011.04.047

upstream raw materials:

2-amino-3-bromo-5-nitrobenzonitrile

3-bromo-5-nitrobenzoyl chloride

3-bromo-5-nitrobenzamide

3-bromo-5-nitro-benzoic acid

Downstream raw materials:

3-amino-5-bromo-benzonitrile

3-(2-(pyridin-2-yl)ethynyl)-5-nitrobenzonitrile

3-(2-(2-methylthiazol-4-yl)ethynyl)-5-nitrobenzonitrile

3-(2-(6-methylpyridin-2-yl)ethynyl)-5-nitrobenzonitrile

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