2-Piperidinobenzonitrile

Base Information

• Chemical Name: 2-Piperidinobenzonitrile
• CAS No.: 72752-52-4
• Molecular Formula: C12H14 N2
• Molecular Weight: 186.257
• Hs Code.: 2933399090
• European Community (EC) Number: 427-330-1,673-089-2
• DSSTox Substance ID: DTXSID20378995
• Nikkaji Number: J1.197.291H
• Wikidata: Q70000090
• ChEMBL ID: CHEMBL535887
• Mol file: 72752-52-4.mol

Synonyms:2-Piperidinobenzonitrile;72752-52-4;2-(piperidin-1-yl)benzonitrile;2-piperidin-1-ylbenzonitrile;2-(1-piperidinyl)benzonitrile;Benzonitrile, 2-(1-piperidinyl)-;2-piperidin-1-yl-benzonitrile;GNF-Pf-3161;MFCD00049221;EC 427-330-1;2-piperidino benzonitrile;Maybridge1_000930;CHEMBL535887;SCHEMBL1660394;HMS544C06;DTXSID20378995;Benzonitrile,2-(1-piperidinyl)-;CHEBI:177925;2-piperidin-1-ylbenzenecarbonitrile;XCA75252;AKOS000260812;AC-7345;CS-W016892;SB41518;SY005825;AM20041084;FT-0608383;A830327;A866211;10X-0870;J-506540;2-(1-Piperidino)benzonitrile

Chemical Property of 2-Piperidinobenzonitrile

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Melting Point: 45 °C
• Boiling Point: 122-125°C 1mm
• PKA: 3.61±0.40(Predicted)
• Flash Point: 122-125°C/1mm
• PSA: 27.03000
• Density: 1.09g/cm³
• LogP: 2.61358
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.115698455
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

99.9% ^*data from raw suppliers

2-Piperidinobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: 20/21/22
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)C2=CC=CC=C2C#N

Technology Process of 2-Piperidinobenzonitrile

There total 6 articles about 2-Piperidinobenzonitrile 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: 90.0%

piperidine (110-89-4) + 2-fluorobenzonitrile (394-47-8) → 2-(piperidin-1-yl)benzonitrile (72752-52-4)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 90 ℃;

DOI:10.1039/c4cc04072d

Reference yield: 84.0%

piperidine (110-89-4) + 2-Chlorobenzonitrile (873-32-5) → 2-(piperidin-1-yl)benzonitrile (72752-52-4)

Guidance literature:

With N-Formylpiperidine; at 160 - 170 ℃; for 64h;

DOI:10.1021/jm9810349

Reference yield: 70.0%

piperidine (110-89-4) + 2-<(trifluoromethanesulfonyl)oxy>benzonitrile (138313-23-2) → 2-(piperidin-1-yl)benzonitrile (72752-52-4)

Guidance literature:

at 90 ℃; for 2h;

DOI:10.1055/s-1999-2886

upstream raw materials:

carbon monoxide

N-(but-3-enyl)-2-cyanobenzenamine

piperidine

2-Chlorobenzonitrile

Downstream raw materials:

(Z)-2-Piperidino-benzamidoxim

(Z)-2,3,4,6-Tetrahydro-1H-pyrido<1,2-a>chinazolin-6-on-oxim

3-methyl-1-(2-(1-piperidinyl)phenyl)butan-1-ol

Refernces

• 1、 Feng, Chao,Feng, Daming,Loh, Teck-Peng. "Rhodium(iii)-catalyzed olefinic C-H alkynylation of enamides at room temperature". supporting information. p. 9865 - 9868. Retrieved 2014/08/18.
• 2、 Sato, Ippei,Morihira, Koichiro,Inami, Hiroshi,Kubota, Hirokazu,Morokata, Tatsuaki,Suzuki, Keiko,Iura, Yosuke,Nitta, Aiko,Imaoka, Takayuki,Takahashi, Toshiya,Takeuchi, Makoto,Ohta, Mitsuaki,Tsukamoto, Shin-ichi. "Design and synthesis of 6-fluoro-2-naphthyl derivatives as novel CCR3 antagonists with reduced CYP2D6 inhibition". . p. 8607 - 8618. Retrieved 2008/12/23.