4-(4-Hydroxyphenyl)-4-oxobutanenitrile

Base Information

• Chemical Name: 4-(4-Hydroxyphenyl)-4-oxobutanenitrile
• CAS No.: 7182-43-6
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.18
• DSSTox Substance ID: DTXSID10568161
• Wikidata: Q82454333
• Mol file: 7182-43-6.mol

Synonyms:4-(4-HYDROXYPHENYL)-4-OXOBUTANENITRILE;7182-43-6;SCHEMBL7368111;DTXSID10568161;AKOS006288922

Chemical Property of 4-(4-Hydroxyphenyl)-4-oxobutanenitrile

Chemical Property:

• Boiling Point: 423.1±25.0 °C(Predicted)
• PKA: 7.90±0.15(Predicted)
• PSA: 61.09000
• Density: 1.201±0.06 g/cm3(Predicted)
• LogP: 1.87868
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

4-(4-HYDROXYPHENYL)-4-OXOBUTANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCC#N)O

Technology Process of 4-(4-Hydroxyphenyl)-4-oxobutanenitrile

There total 6 articles about 4-(4-Hydroxyphenyl)-4-oxobutanenitrile 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: 27.0%

4-(4-methoxy-phenyl)-4-oxo-butyronitrile (55234-56-5) → 4-(4-hydroxy-phenyl)-4-oxo-butyronitrile (7182-43-6)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 20h; Heating;

DOI:10.1021/jm00113a014

Reference yield:

4-(4-methoxy-phenyl)-4-oxo-butyric acid amide (856983-89-6) → 4-(4-hydroxy-phenyl)-4-oxo-butyronitrile (7182-43-6)

Guidance literature:

Multi-step reaction with 2 steps

1: methanesulfonyl chloride / 2 h / 0 - 20 °C

2: 27 percent / aluminum chloride / CH₂Cl₂ / 20 h / Heating

With aluminium trichloride; methanesulfonyl chloride; In dichloromethane;

DOI:10.1021/jm00113a014

Reference yield:

4-(4-Methoxy-phenyl)-4-oxo-butyryl chloride → 4-(4-hydroxy-phenyl)-4-oxo-butyronitrile (7182-43-6)

Guidance literature:

Multi-step reaction with 3 steps

1: NH₃(gas) / Ambient temperature

2: methanesulfonyl chloride / 2 h / 0 - 20 °C

3: 27 percent / aluminum chloride / CH₂Cl₂ / 20 h / Heating

With aluminium trichloride; ammonia; methanesulfonyl chloride; In dichloromethane;

DOI:10.1021/jm00113a014

upstream raw materials:

4-(4-methoxy-phenyl)-4-oxo-butyronitrile

potassium cyanide

4-(4-methoxy-phenyl)-4-oxo-butyric acid amide

methoxybenzene

Downstream raw materials:

3-(4-hydroxybenzoyl)propionic acid