n-(4-Chlorobenzyl)-2-cyanoacetamide

Base Information

• Chemical Name: n-(4-Chlorobenzyl)-2-cyanoacetamide
• CAS No.: 66158-49-4
• Molecular Formula: C10H9ClN2O
• Molecular Weight: 208.647
• Hs Code.: 2926909090
• European Community (EC) Number: 658-443-6
• DSSTox Substance ID: DTXSID90351093
• Wikidata: Q82127223
• Mol file: 66158-49-4.mol

Synonyms:n-(4-chlorobenzyl)-2-cyanoacetamide;66158-49-4;N-[(4-chlorophenyl)methyl]-2-cyanoacetamide;SCHEMBL2260845;DTXSID90351093;UKKHUKFEKBKULS-UHFFFAOYSA-N;HMS1760D16;MFCD00955059;STL290659;AKOS000115281;JS-1392;n-(4-chloro-benzyl)-2-cyano-acetamide;BB 0218846;CS-0313936;FT-0641051;SR-01000309636;J-523046;SR-01000309636-1;Z56809222

Chemical Property of n-(4-Chlorobenzyl)-2-cyanoacetamide

Chemical Property:

• Vapor Pressure: 2.23E-08mmHg at 25°C
• Melting Point: 120-122 °C
• Refractive Index: 1.555
• Boiling Point: 452.5 °C at 760 mmHg
• Flash Point: 227.5 °C
• PSA: 52.89000
• Density: 1.252 g/cm³
• LogP: 2.26078
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 208.0403406
• Heavy Atom Count: 14
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

N-(4-chlorobenzyl)-2-cyanoacetamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CNC(=O)CC#N)Cl

Technology Process of n-(4-Chlorobenzyl)-2-cyanoacetamide

There total 3 articles about n-(4-Chlorobenzyl)-2-cyanoacetamide 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%

4-chlorobenzylamine (104-86-9) + methyl 2-cyanoacetate (105-34-0) → N-(4-chlorobenzyl)-2-cyanoacetamide (66158-49-4)

Guidance literature:

at 120 ℃;

DOI:10.1016/S0968-0896(99)00118-2

Reference yield: 89.0%

cyanoacetic acid (372-09-8) + 4-chlorobenzylamine (104-86-9) → N-(4-chlorobenzyl)-2-cyanoacetamide (66158-49-4)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In 1,4-dioxane; at 20 ℃; for 3h;

Reference yield:

→ N-(4-chlorobenzyl)-2-cyanoacetamide (66158-49-4)

Guidance literature:

upstream raw materials:

4-chlorobenzylamine

methyl 2-cyanoacetate

cyanoacetic acid

Downstream raw materials:

(Z)-N-(4-chlorobenzyl)-2-cyano-2-(2-((3-aminophenyl)acetamide)hydrazono)acetamide

Refernces

• 1、 Hu, Dawei,Miyagi, Namiki,Arai, Yuki,Oguri, Hiroaki,Miura, Takeshi,Nishinaka, Toru,Terada, Tomoyuki,Gouda, Hiroaki,El-Kabbani, Ossama,Xia, Shuang,Toyooka, Naoki,Hara, Akira,Matsunaga, Toshiyuki,Ikari, Akira,Endo, Satoshi. "Synthesis of 8-hydroxy-2-iminochromene derivatives as selective and potent inhibitors of human carbonyl reductase 1". . p. 7487 - 7499. Retrieved 2015/11/27.
• 2、 -. "NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS". Page/Page column 26. . Retrieved 2010/02/16.