2-Iodonicotinonitrile

Base Information

• Chemical Name: 2-Iodonicotinonitrile
• CAS No.: 490039-73-1
• Molecular Formula: C₆H₃IN₂
• Molecular Weight: 230.008
• Hs Code.: 2933399990
• European Community (EC) Number: 814-126-6
• DSSTox Substance ID: DTXSID50473164
• Wikidata: Q82302360
• Mol file: 490039-73-1.mol

Synonyms:2-Iodonicotinonitrile;490039-73-1;2-iodopyridine-3-carbonitrile;3-Pyridinecarbonitrile,2-iodo-;2-iodocyanopyridine;SCHEMBL2203372;DTXSID50473164;2-iodonicotinonitrile, AldrichCPR;DWOZARUWGMZCHN-UHFFFAOYSA-N;MFCD08436053;AKOS015853597;PS-4877;CS-0082401;C15856;A871847

Chemical Property of 2-Iodonicotinonitrile

Chemical Property:

• Vapor Pressure: 0.000637mmHg at 25°C
• Melting Point: 187-189 °C
• Refractive Index: 1.669
• Boiling Point: 309.5 °C at 760 mmHg
• PKA: -1.60±0.10(Predicted)
• Flash Point: 141 °C
• PSA: 36.68000
• Density: 2.04 g/cm³
• LogP: 1.55788
• Storage Temp.: Keep Cold
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 229.93410
• Heavy Atom Count: 9
• Complexity: 137

Purity/Quality:

97% ^*data from raw suppliers

2-Iodonicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(N=C1)I)C#N

Technology Process of 2-Iodonicotinonitrile

There total 2 articles about 2-Iodonicotinonitrile 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: 61.0%

pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4) → 3-cyano-2-iodopyridine (490039-73-1)

Guidance literature:

pyridine-3-carbonitrile; With (TMP)3CdLi; In tetrahydrofuran; hexane; at 20 ℃; for 2h;

With iodine; In tetrahydrofuran; hexane; regioselective reaction;

DOI:10.1021/jo902385h

Reference yield:

pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4) → 3-cyano-2-iodopyridine (490039-73-1) + 4-iodopyridine-3-carbonitrile (490039-72-0)

Guidance literature:

pyridine-3-carbonitrile; With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; hexane; at -78 ℃;

With iodine; In tetrahydrofuran; hexane; at -78 - 20 ℃; Further stages.;

DOI:10.1021/jo026178g

Reference yield:

3-(2-(4-methoxybenzylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl)-N-(3,3-dimethylbutyl)-2-methylacrylamide (1321992-11-3) + 3-cyano-2-iodopyridine (490039-73-1) → C33H35N5O2

Guidance literature:

With bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium acetate; In ethanol; water; for 12h; Reflux; Inert atmosphere;

DOI:10.1021/jm200544q

upstream raw materials:

pyridine-3-carbonitrile