4-Hydroxy-3-(1-oxopropyl)benzonitrile

Base Information

• Chemical Name: 4-Hydroxy-3-(1-oxopropyl)benzonitrile
• CAS No.: 70978-58-4
• Molecular Formula: C₁₀H₉NO₂
• Molecular Weight: 175.187
• DSSTox Substance ID: DTXSID501287123
• Mol file: 70978-58-4.mol

Synonyms:4-Hydroxy-3-(1-oxopropyl)benzonitrile;70978-58-4;SCHEMBL11066386;DTXSID501287123

Chemical Property of 4-Hydroxy-3-(1-oxopropyl)benzonitrile

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 241

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Hydroxy-3-(1-oxopropyl)benzonitrile

There total 1 articles about 4-Hydroxy-3-(1-oxopropyl)benzonitrile 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:

propionic acid 4-cyanophenyl ester (70978-62-0) → 4-hydroxy-3-propanolylbenzonitrile (70978-58-4)

Guidance literature:

With hydrogenchloride; aluminium chloride; In water;

Reference yield: 40.0%

4-hydroxy-3-propanolylbenzonitrile (70978-58-4) → 5-cyano-2-hydroxy-3-nitropropiophenone (70978-55-1)

Guidance literature:

With sulfuric acid; nitric acid; at -20 ℃;

DOI:10.1021/jm00154a019

Reference yield:

4-hydroxy-3-propanolylbenzonitrile (70978-58-4) → 3-amino-5-cyano-2-hydroxypropiophenone (70977-86-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 40 percent / conc. HNO₃, conc. H₂SO₄ / -20 °C

2: 70 percent / H₂ / 5percent Pd/C / ethanol

With sulfuric acid; hydrogen; nitric acid; palladium on activated charcoal; In ethanol;

DOI:10.1021/jm00154a019

upstream raw materials:

propionic acid 4-cyanophenyl ester

Downstream raw materials:

5-cyano-2-hydroxy-3-nitropropiophenone

1⁽²⁾H-tetrazole-5-carboxylic acid 5-cyano-2-hydroxy-3-propionyl-anilide

1-(4-methoxy-benzyl)-1H-tetrazole-5-carboxylic acid 5-cyano-2-hydroxy-3-propionyl-anilide

3-amino-5-cyano-2-hydroxypropiophenone