2-Iodo-5-nitrobenzonitrile

Base Information

• Chemical Name: 2-Iodo-5-nitrobenzonitrile
• CAS No.: 101421-15-2
• Molecular Formula: C7H3IN2O2
• Molecular Weight: 274.018
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID90593537
• Nikkaji Number: J3.163.276E
• Wikidata: Q82488035
• Mol file: 101421-15-2.mol

Synonyms:2-iodo-5-nitrobenzonitrile;101421-15-2;1-CYANO-2-IODO-5-NITROBENZENE;SCHEMBL3840607;DTXSID90593537;BS-53174;DB-182299;CS-0131350;E81542

Chemical Property of 2-Iodo-5-nitrobenzonitrile

Chemical Property:

• PSA: 69.61000
• LogP: 2.59428
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 273.92392
• Heavy Atom Count: 12
• Complexity: 229

Purity/Quality:

98%min, 95%min ^*data from raw suppliers

2-Iodo-5-nitrobenzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Iodo-5-nitrobenzonitrile

There total 2 articles about 2-Iodo-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: 84.0%

5-nitroanthranilonitrile (17420-30-3) → 2-iodo-5-nitrobenzonitrile (101421-15-2)

Guidance literature:

With N-iodo-succinimide; sodium nitrite; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

DOI:10.1002/chem.201803347

Reference yield: 79.0%

3-nitrobenzonitrile (619-24-9) → 2-iodo-5-nitrobenzonitrile (101421-15-2)

Guidance literature:

With N-iodo-succinimide; palladium diacetate; toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 70 ℃; for 12h; Sealed tube;

DOI:10.1021/jo302765g

Reference yield: 81.0%

2-iodo-5-nitrobenzonitrile (101421-15-2) + 1,1-diphenyl-2-propyn-1-ol (3923-52-2) → 2-(3-hydroxy-3,3-diphenylprop-1-yn-1-yl)-5-nitrobenzonitrile

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine; In tetrahydrofuran; at 50 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.joc.7b00958

upstream raw materials:

5-nitroanthranilonitrile

3-nitrobenzonitrile