3-Cyanopropanoyl chloride

Base Information

• Chemical Name: 3-Cyanopropanoyl chloride
• CAS No.: 17790-82-8
• Molecular Formula: C₄H₄ClNO
• Molecular Weight: 117.535
• DSSTox Substance ID: DTXSID101312023
• Mol file: 17790-82-8.mol

Synonyms:3-cyanopropanoyl chloride;17790-82-8;beta-cyano propionyl chloride;SCHEMBL631678;RFKNPEMBDLIVCU-UHFFFAOYSA-N;DTXSID101312023

Chemical Property of 3-Cyanopropanoyl chloride

Chemical Property:

• Boiling Point: 220.9±23.0 °C(Predicted)
• Density: 1.218±0.06 g/cm3(Predicted)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.9981414
• Heavy Atom Count: 7
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C(CC(=O)Cl)C#N

Technology Process of 3-Cyanopropanoyl chloride

There total 2 articles about 3-Cyanopropanoyl chloride 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:

3-cyanopropanoic acid (16051-87-9) → 3-cyanopropanoyl chloride (17790-82-8)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

Reference yield:

sodium 3-cyanopropionate (16051-59-5) → 3-cyanopropanoyl chloride (17790-82-8)

Guidance literature:

With thionyl chloride;

DOI:10.1021/jo01276a045

Reference yield: 66.0%

3-cyanopropanoyl chloride (17790-82-8) + 4-(4-((1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)phenyl) thiomorpholine-1,1-dioxide → 4-((1S,5S)-6-(4-(1,1-dioxidothiomorpholino)phenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-4-oxobutanenitrile

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 4h;

upstream raw materials:

sodium 3-cyanopropionate

3-cyanopropanoic acid

Downstream raw materials:

4-(piperidin-1-yl)butyronitrile

4-p-tolyloxy-butyronitrile

4-phenoxybutyronitrile

but-3-enenitrile

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