2-Cyanopyridine

Base Information

• Chemical Name: 2-Cyanopyridine
• CAS No.: 100-70-9
• Molecular Formula: C6H4N2
• Molecular Weight: 104.111
• Hs Code.: 29333999
• European Community (EC) Number: 202-880-3
• NSC Number: 59697
• UNII: WHR1DPG7YS
• DSSTox Substance ID: DTXSID9021843
• Nikkaji Number: J58.011B
• Wikidata: Q27103368
• Metabolomics Workbench ID: 51475
• ChEMBL ID: CHEMBL3185861
• Mol file: 100-70-9.mol

Synonyms:pyridine-2-carbonitrile

Chemical Property of 2-Cyanopyridine

Chemical Property:

• Appearance/Colour: white to brown low melting crystalline solid
• Vapor Pressure: 0.0861mmHg at 25°C
• Melting Point: 26-28 °C
• Refractive Index: n20/D 1.529(lit.)
• Boiling Point: 225.5 °C at 760 mmHg
• PKA: pK1:-0.26(+1) (25°C)
• Flash Point: 89.4 °C
• PSA: 36.68000
• Density: 1.12 g/cm³
• LogP: 0.95328
• Storage Temp.: 2-8°C
• Solubility.: 67g/l
• Water Solubility.: immiscible
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 104.037448136
• Heavy Atom Count: 8
• Complexity: 111

Purity/Quality:

99% ^*data from raw suppliers

2-Cyanopyridine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-20/21/22
• Safety Statements: 26-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: C1=CC=NC(=C1)C#N
• Uses: 2-Cyanopyridine is a cyano substituted pyridine. 2-Cyanopyridine is a related compound of nicotine and is a component of tobacco smoke condensate. It is employed as an important chemical intermediate for rimiterol hydrobromide and used as a bronchodilator. It is also used as intermediates of pharmaceutical and dye and pigment. It acts as a precursor of the respective amidate for protein modification via amidation.

Technology Process of 2-Cyanopyridine

There total 149 articles about 2-Cyanopyridine 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: 17.0%

(E/Z)-N-(3-Cyanopropyliden)asparaginsaeuredinitril → 2-Cyanopyridine (100-70-9,1232006-36-8) + pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4) + 2-methyl-(1H)-pyrrole-3-carbonitrile (26187-27-9) + 1,4-dihydronicotinamide (23974-91-6)

Guidance literature:

With 4 A molecular sieve; at 550 ℃; under 0.1 Torr; Further byproducts given. Title compound not separated from byproducts;

DOI:10.1002/hlca.19940770814

Reference yield: 1.3%

(E/Z)-N-(3-Cyanopropyliden)asparaginsaeuredinitril → 2-Cyanopyridine (100-70-9,1232006-36-8) + pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4) + 2-methyl-(1H)-pyrrole-3-carbonitrile (26187-27-9) + pyrrole-3-carbonitrile (7126-38-7)

Guidance literature:

With 4 A molecular sieve; at 550 ℃; under 0.1 Torr;

DOI:10.1002/hlca.19940770814

Reference yield:

Anabasine (494-52-0) → pyridine (110-86-1) + 2-Cyanopyridine (100-70-9,1232006-36-8) + pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4)

Guidance literature:

With ammonia; water; oxygen; vanadia; titanium(IV) oxide; at 360 - 440 ℃; Further Variations:; contact time; Product distribution;

DOI:10.1007/BF02236296

upstream raw materials:

1,4-dioxane

potassium cyanide

1-Methoxypyridinium iodide

α-picoline

Downstream raw materials:

pyridin-2-yl(pyridin-4-yl)methanone

2,2'-dipyridyl ketone

1,2-di(pyridin-2-yl)ethanone

5-(2’-pyridyl)-3-phenyl-1,2,4-oxadiazole

Refernces

Hantzsch Ester-Mediated Photochemical Transformations in the Ketone Series: Remote C(sp³)-H Arylation and Cyclopentene Synthesis through Strain Release

10.1021/acs.joc.0c02591

The study titled "Hantzsch Ester-Mediated Photochemical Transformations in the Ketone Series: Remote C(sp3)?H Arylation and Cyclopentene Synthesis through Strain Release" explores a metal-free, eco-friendly synthesis method for cyclopentenylketones and γ-hetarylketones using Hantzsch ester-mediated photochemical transformations. The researchers developed a method to synthesize these compounds from ketocyclopropanes under UV and visible light photochemistry conditions. The study involves the use of Hantzsch esters as photoreductants to induce ring-opening of cyclopropanes, followed by radical cyclization to form cyclopentenes. The methodology was optimized for various substrates, including terminal alkynes and cyanopyridines, demonstrating versatility and sustainability. The study also includes theoretical calculations to elucidate the mechanism and stereochemistry of the reactions, highlighting the potential for green chemistry applications in organic synthesis.

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