1,10-Phenanthroline-5-carbonitrile

Base Information

• Chemical Name: 1,10-Phenanthroline-5-carbonitrile
• CAS No.: 1082-21-9
• Molecular Formula: C13H7N3
• Molecular Weight: 205.21500
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60357582
• Nikkaji Number: J695.018C
• Wikidata: Q82137541
• Mol file: 1082-21-9.mol

Synonyms:1,10-phenanthroline-5-carbonitrile;1082-21-9;Oprea1_064189;SCHEMBL11908005;DTXSID60357582;BAA08221;AKOS000275023;CS-W004556;A907618;Z56777688

Chemical Property of 1,10-Phenanthroline-5-carbonitrile

Chemical Property:

• Melting Point: 212-213 °C
• Boiling Point: 445.3±25.0 °C(Predicted)
• PKA: 3.69±0.10(Predicted)
• PSA: 49.57000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 2.65468
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 205.063997236
• Heavy Atom Count: 16
• Complexity: 306

Purity/Quality:

97% ^*data from raw suppliers

1,10-Phenanthroline-5-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=CC(=C3C=CC=NC3=C2N=C1)C#N

Technology Process of 1,10-Phenanthroline-5-carbonitrile

There total 5 articles about 1,10-Phenanthroline-5-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: 80.0%

potassium cyanide + 5-bromo-1,10-phenanthroline (40000-20-2) → 5-cyano-1,10-phenanthroline (1082-21-9)

Guidance literature:

In water; at 20 ℃; for 4h;

DOI:10.1128/AAC.00969-17

Reference yield: 55.0%

potassium cyanide + 5,6-epoxy-5,6-dihydro-[1,10]phenanthroline (65115-91-5) → 5-cyano-1,10-phenanthroline (1082-21-9)

Guidance literature:

With commercial bleach; at 20 ℃;

DOI:10.1039/d1dt00886b

Reference yield:

1,10-Phenanthroline (66-71-7) → 5-cyano-1,10-phenanthroline (1082-21-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hypochlorite; tetra(n-butyl)ammonium hydrogensulfate / 2 h / 18 °C / pH 8.5

2: water / 4 h

With sodium hypochlorite; tetra(n-butyl)ammonium hydrogensulfate; In water;

DOI:10.1039/c7cc02878d

upstream raw materials:

1,10-Phenanthroline

5,6-epoxy-5,6-dihydro-[1,10]phenanthroline

5-bromo-1,10-phenanthroline

5,6-epoxy-5,6-dihydroxy-1,10-phenanthroline

Downstream raw materials:

1,10-phenanthroline-5-carboxylic acid