N-[(4-cyanophenyl)methyl]acetamide

Base Information

• Chemical Name: N-[(4-cyanophenyl)methyl]acetamide
• CAS No.: 98088-12-1
• Molecular Formula: C10H10N2O
• Molecular Weight: 174.202
• DSSTox Substance ID: DTXSID30558807
• Nikkaji Number: J3.405.652H
• Wikidata: Q82441239

Synonyms:N-[(4-cyanophenyl)methyl]acetamide;98088-12-1;n-(4-cyanobenzyl)acetamide;SCHEMBL5315293;DTXSID30558807;AKOS009205950;GS-0423

Chemical Property of N-[(4-cyanophenyl)methyl]acetamide

Chemical Property:

• PSA: 56.38000
• LogP: 2.03468
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 174.079312947
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCC1=CC=C(C=C1)C#N

Technology Process of N-[(4-cyanophenyl)methyl]acetamide

There total 9 articles about N-[(4-cyanophenyl)methyl]acetamide 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: 78.0%

acetamide (60-35-5) + 4-cyanobenzaldehyde (105-07-7) → N-acetyl 4-(aminomethyl)benzonitrile (98088-12-1)

Guidance literature:

With dicobalt octacarbonyl; hydrogen; tri(p-tolyl)antimony; In tetrahydrofuran; at 120 ℃; for 24h; under 33615.5 Torr;

DOI:10.1016/j.tet.2012.01.038

Reference yield: 49.0%

hydrogen cyanide (74-90-8) + 4-cyanobenzoic Acid (619-65-8,333406-09-0) → N-acetyl 4-(aminomethyl)benzonitrile (98088-12-1)

Guidance literature:

With iodobenzene; water; toluene-4-sulfonic acid; Selectfluor; at 25 ℃; for 16h; Irradiation; Inert atmosphere;

DOI:10.1021/acscatal.1c05077

Reference yield: 44.0%

(p-cyanobenzyl)methyl-9-anthrylsulfonium hexafluorophosphate (118264-96-3) + acetonitrile (75-05-8,26809-02-9) → N-acetyl 4-(aminomethyl)benzonitrile (98088-12-1) + 1-(p-cyanobenzyl)-9-(methylthio)anthracene (118355-59-2) + 2-(p-cyanobenzyl)-9-(methylthio)anthracene (118355-58-1) + 9-(methylthio)-10-(p-cyanobenzyl)anthracene (118355-55-8)

Guidance literature:

In cyclohexane; Further byproducts given. Yields of byproduct given; Irradiation;

DOI:10.1021/jo00264a040

upstream raw materials:

p-cyanobenzylthianthrenesulfonium trifluoromethanesulfonate

(p-cyanobenzyl)methyl-9-anthrylsulfonium hexafluorophosphate

acetonitrile

C₂₀H₁₆N₂O₃S

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