3-(4-Ethylphenyl)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(4-Ethylphenyl)-3-oxopropanenitrile
• CAS No.: 96220-15-4
• Molecular Formula: C11H11 N O
• Molecular Weight: 173.214
• Hs Code.: 2926909090
• European Community (EC) Number: 675-408-0
• DSSTox Substance ID: DTXSID90374489
• Nikkaji Number: J3.117.209H
• Wikidata: Q82163106
• Mol file: 96220-15-4.mol

Synonyms:3-(4-ethylphenyl)-3-oxopropanenitrile;96220-15-4;4-Ethylbenzoylacetonitrile;Benzenepropanenitrile,4-ethyl-b-oxo-;MFCD02260779;SCHEMBL135211;DTXSID90374489;4-Ethyl-b-oxo-benzenepropanenitrile;WDA22015;3-(4-Ethylphenyl)-3-oxopropionitrile;AKOS000193234;CB-0711;CS-0313339;FT-0680887;J-510695

Chemical Property of 3-(4-Ethylphenyl)-3-oxopropanenitrile

Chemical Property:

• Vapor Pressure: 8.48E-05mmHg at 25°C
• Melting Point: 105-107
• Boiling Point: 340.7°Cat760mmHg
• Flash Point: 159.8°C
• PSA: 40.86000
• Density: 1.058g/cm³
• LogP: 2.34538
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Ethylphenyl)-3-oxopropanenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)C(=O)CC#N

Technology Process of 3-(4-Ethylphenyl)-3-oxopropanenitrile

There total 10 articles about 3-(4-Ethylphenyl)-3-oxopropanenitrile 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: 75.0%

4-ethyl-benzoic acid methyl ester (7364-20-7) + acetonitrile (75-05-8,26809-02-9) → 3-(4-ethylphenyl)-3-oxopropanenitrile (96220-15-4)

Guidance literature:

acetonitrile; With n-butyllithium; In tetrahydrofuran; at -60 ℃;

4-ethyl-benzoic acid methyl ester; In tetrahydrofuran; at -70 ℃; for 2h;

Reference yield: 71.0%

2-trimethylsilylacetonitrile (18293-53-3) + 4-ethyl-1-iodobenzene (25309-64-2) + molybdenum hexacarbonyl (13939-06-5,199620-15-0) → 3-(4-ethylphenyl)-3-oxopropanenitrile (96220-15-4)

Guidance literature:

With copper (II)-fluoride; bis-triphenylphosphine-palladium(II) chloride; In acetonitrile; at 80 ℃; for 16h;

DOI:10.1055/s-0032-1316760

Reference yield: 65.0%

2-trimethylsilylacetonitrile (18293-53-3) + carbon monoxide (201230-82-2) + 4-ethyl-1-iodobenzene (25309-64-2) → 3-(4-ethylphenyl)-3-oxopropanenitrile (96220-15-4)

Guidance literature:

With zinc(II) fluoride; (2-methylallyl)palladium-chloride dimer; copper(ll) bromide; In N,N-dimethyl-formamide; at 80 ℃; for 12h; under 7600.51 Torr;

DOI:10.1021/ol300035u

upstream raw materials:

p-ethylbenzoyl chloride

cyanoacetic acid

2-trimethylsilylacetonitrile

carbon monoxide

Refernces

• 1、 Liu, Chong,Yuan, Jing,Zhang, Zhenfeng,Gridnev, Ilya D.,Zhang, Wanbin. "Asymmetric Hydroacylation Involving Alkene Isomerization for the Construction of C3-Chirogenic Center". supporting information. p. 8997 - 9002. Retrieved 2021/03/16.
• 2、 -. "5- OR 7-AZAINDAZOLES AS BETA-LACTAMASE INHIBITORS". Page/Page column 41; 42. . Retrieved 2020/09/19.