Ethyl 3-(cyanomethyl)benzoate

Base Information

Chemical Name:Ethyl 3-(cyanomethyl)benzoate
CAS No.:13288-86-3
Molecular Formula:C11H11NO2
Molecular Weight:189.214
Hs Code.:2926909090
European Community (EC) Number:236-302-6
DSSTox Substance ID:DTXSID90157830
Nikkaji Number:J213.811E
Wikidata:Q83025990
Mol file:13288-86-3.mol

Synonyms:Ethyl 3-(cyanomethyl)benzoate;Ethyl 3-(cyanomethyl)-benzoate;13288-86-3;EINECS 236-302-6;Benzoic acid, 3-(cyanomethyl)-, ethyl ester;Ethyl 3-cyanomethyl-benzoate;Ethyl3-(cyanomethyl)benzoate;Ethyl m-(cyanomethyl)benzoate;SCHEMBL1198816;DTXSID90157830;Ethyl 3-(cyanomethyl)benzoate #;AKOS015891588;A1-56517;W-108307

Suppliers and Price of Ethyl 3-(cyanomethyl)benzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Atlantic Research Chemicals
Ethyl 3-(Cyanomethyl)benzoate 95%
Price $/1gm:
$ 250.90

Total 11 raw suppliers

Chemical Property of Ethyl 3-(cyanomethyl)benzoate

Chemical Property:

Vapor Pressure:0.000208mmHg at 25°C
Refractive Index:1.525
Boiling Point:327 °C at 760 mmHg
Flash Point:153.8 °C
PSA：50.09000
Density:1.112g/cm³
LogP:1.92938
XLogP3:1.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:189.078978594
Heavy Atom Count:14
Complexity:241

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 3-(Cyanomethyl)benzoate 95% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1=CC=CC(=C1)CC#N

Technology Process of Ethyl 3-(cyanomethyl)benzoate

There total 3 articles about Ethyl 3-(cyanomethyl)benzoate 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: 97.0%

: potassium cyanide

: 54589-54-7
ethyl 3-(chloromethyl)benzoate

: 13288-86-3
ethyl 3-(cyanomethyl)benzoate

Guidance literature:: In N,N-dimethyl-formamide; at 50 ℃; for 48h; Inert atmosphere;
DOI:10.1021/ol200194y

Reference yield:

: 13288-86-3
ethyl 3-(cyanomethyl)benzoate

Guidance literature:: 3-Chlormethylbenzoesaeureaethylester, NaCN;

Reference yield:

: 63024-77-1
3-(Chloromethyl)benzoyl chloride

: 13288-86-3
ethyl 3-(cyanomethyl)benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: pyridine; dmap / diethyl ether / 0 - 25 °C / Inert atmosphere

2: N,N-dimethyl-formamide / 48 h / 50 °C / Inert atmosphere

With pyridine; dmap; In diethyl ether; N,N-dimethyl-formamide;
DOI:10.1021/ol200194y