3'-Nitro-[1,1'-biphenyl]-4-carbonitrile

Base Information

• Chemical Name: 3'-Nitro-[1,1'-biphenyl]-4-carbonitrile
• CAS No.: 39117-72-1
• Molecular Formula: C₁₃H₈N₂O₂
• Molecular Weight: 224.219
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00476827
• Nikkaji Number: J1.912.978K
• Wikidata: Q82308696
• Mol file: 39117-72-1.mol

Synonyms:39117-72-1;3'-Nitro-[1,1'-biphenyl]-4-carbonitrile;4-(3-nitrophenyl)benzonitrile;3'-nitro[1,1'-biphenyl]-4-carbonitrile;SCHEMBL7276378;4-(3-nitrophenyl)-benzonitrile;DTXSID00476827;MFCD06803023;AKOS004116698;BS-28012;CS-0209203;A873717

Chemical Property of 3'-Nitro-[1,1'-biphenyl]-4-carbonitrile

Chemical Property:

• PSA: 69.61000
• LogP: 3.65668
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.058577502
• Heavy Atom Count: 17
• Complexity: 320

Purity/Quality:

97% ^*data from raw suppliers

3'-Nitro-[1,1'-biphenyl]-4-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(C=C2)C#N

Technology Process of 3'-Nitro-[1,1'-biphenyl]-4-carbonitrile

There total 9 articles about 3'-Nitro-[1,1'-biphenyl]-4-carbonitrile 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: 96.0%

4-bromobenzenecarbonitrile (623-00-7) + m-nitrobenzene boronic acid (13331-27-6) → 3'-nitrobiphenyl-4-carbonitrile (39117-72-1)

Guidance literature:

With tetra-butylammonium acetate; Pd EnCat-30^TM; In ethanol; at 120 ℃; for 0.166667h; microwave irradiation;

DOI:10.1002/chem.200501400

Reference yield: 91.0%

m-nitrobenzene boronic acid (13331-27-6) + 4-[(trifluoromethyl)sulfonyl] benzonitrile (312-21-0) → 3'-nitrobiphenyl-4-carbonitrile (39117-72-1)

Guidance literature:

With potassium phosphate; palladium(II) acetylacetonate; ruphos; In 1,4-dioxane; dimethyl sulfoxide; at 80 ℃; for 16h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.201908336

Reference yield: 90.0%

m-nitrobromobenzene (585-79-5) + 4-cyanophenylboronic acid (126747-14-6) → 3'-nitrobiphenyl-4-carbonitrile (39117-72-1)

Guidance literature:

With sodium carbonate; In water; at 20 - 90 ℃; for 2h; Sonication;

DOI:10.1039/c4ra06868h

upstream raw materials:

3-nitro-1,1'-biphenyl

potassium cyanide

4-bromobenzenecarbonitrile

m-nitrobenzene boronic acid