3-Ethyl-4-formylbenzonitrile

Base Information

• Chemical Name: 3-Ethyl-4-formylbenzonitrile
• CAS No.: 202522-04-1
• Molecular Formula: C10H9NO
• Molecular Weight: 159.188
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40591104
• Wikidata: Q82484767
• Mol file: 202522-04-1.mol

Synonyms:3-Ethyl-4-formylbenzonitrile;202522-04-1;3-ETHYL-4-FORMYL-BENZONITRILE;Benzonitrile, 3-ethyl-4-formyl- (9CI);Benzonitrile, 3-ethyl-4-formyl-;SCHEMBL1859259;DTXSID40591104;JEYCHKIOSFTPQB-UHFFFAOYSA-N;CIA52204;MFCD13152139;AKOS024262172;SB35179;AS-48279;DA-25545;CS-0200281;F30154

Chemical Property of 3-Ethyl-4-formylbenzonitrile

Chemical Property:

• Boiling Point: 296.7±28.0 °C(Predicted)
• PSA: 40.86000
• Density: 1.08±0.1 g/cm3(Predicted)
• LogP: 1.93318
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

3-Ethyl-4-formylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Ethyl-4-formylbenzonitrile

There total 11 articles about 3-Ethyl-4-formylbenzonitrile 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: 77.0%

4-bromo-2-ethylbenzaldehyde (1114808-89-7) + copper(l) cyanide → 3-ethyl-4-formylbenzonitrile (202522-04-1)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 200 ℃; for 0.25h; Microwave irradiation;

Reference yield: 75.0%

4-cyano-2-ethylbenzaldehyde oxime → 3-ethyl-4-formylbenzonitrile (202522-04-1)

Guidance literature:

With hydrogenchloride; In acetone; at 20 ℃; for 120h;

DOI:10.1021/jm9905108

Reference yield: 43.0%

zinc(II) cyanide (557-21-1) + 4-bromo-2-ethylbenzaldehyde (1114808-89-7) → 3-ethyl-4-formylbenzonitrile (202522-04-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 220 ℃; for 0.0833333h; Inert atmosphere; Microwave irradiation;

upstream raw materials:

1-iodo-2-ethyl-4-bromobenzene

zinc(II) cyanide

4-bromo-2-ethylbenzaldehyde

4'-amino-3'-ethylbenzonitrile

Downstream raw materials:

3-ethyl-4-(hydroxymethyl)benzonitrile

4-cyano-2-ethylbenzylamine

N-(4-cyano-2-ethylbenzyl)phthalimide

4-(2-acetyl-3-oxobut-1-en-1-yl)-3-ethylbenzonitrile