N-(3-oxopropyl)benzamide

Base Information

• Chemical Name: N-(3-oxopropyl)benzamide
• CAS No.: 158668-63-4
• Molecular Formula: C10H11 N O2
• Molecular Weight: 177.203
• DSSTox Substance ID: DTXSID00565447
• Nikkaji Number: J1.917.873K
• Wikidata: Q82450551
• Mol file: 158668-63-4.mol

Synonyms:N-(3-oxopropyl)benzamide;158668-63-4;Benzamide, N-(3-oxopropyl)-;N-(3-oxo-propyl)-benzamide;DTXSID00565447;AKOS006319146

Chemical Property of N-(3-oxopropyl)benzamide

Chemical Property:

• Boiling Point: 392.4±25.0 °C(Predicted)
• PKA: 14.25±0.46(Predicted)
• PSA: 49.66000
• Density: 1.106±0.06 g/cm3(Predicted)
• LogP: 1.58020
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NCCC=O

Technology Process of N-(3-oxopropyl)benzamide

There total 5 articles about N-(3-oxopropyl)benzamide 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: 36.0%

3,3-diethoxy-N-benzoylpropylamine → N-benzoyl-1-amino-3-propanal (158668-63-4)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 0 - 20 ℃;

DOI:10.3390/molecules26020490

Reference yield:

2-phenyl-1,3-oxazoline (7127-19-7) + carbon monoxide (201230-82-2) → N-benzoyl-1-amino-3-propanal (158668-63-4) + N-(1-formylethyl)benzamide (55405-89-5)

Guidance literature:

With dicobalt octacarbonyl; hydrogen; In toluene; at 80 ℃; for 6h; under 62324.2 Torr;

DOI:10.1039/b913698c

Reference yield:

benzoyl chloride (98-88-4) → N-benzoyl-1-amino-3-propanal (158668-63-4)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / dichloromethane / 0 - 20 °C

2: hydrogenchloride / tetrahydrofuran; water / 0 - 20 °C

With pyridine; hydrogenchloride; In tetrahydrofuran; dichloromethane; water;

DOI:10.3390/molecules26020490

upstream raw materials:

benzoyl chloride

2-phenyl-1,3-oxazoline

carbon monoxide

Downstream raw materials:

N-(5-ethoxy-3-hydroxypent-4-ynyl)benzamide

N-(3-tert-butyldimethylsiloxy-5-ethoxypent-4-ynyl)benzamide