2-Chloro-3-oxopropanenitrile

Base Information

• Chemical Name: 2-Chloro-3-oxopropanenitrile
• CAS No.: 53106-70-0
• Molecular Formula: C3H2ClNO
• Molecular Weight: 103.508
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80456445
• Mol file: 53106-70-0.mol

Synonyms:2-Chloro-3-oxopropanenitrile;53106-70-0;Propanenitrile, 2-chloro-3-oxo-;chloro(formyl)acetonitrile;SCHEMBL2690169;DTXSID80456445;DS-16542;CS-0498410

Chemical Property of 2-Chloro-3-oxopropanenitrile

Chemical Property:

• Boiling Point: 149.2±25.0 °C(Predicted)
• PSA: 40.86000
• Density: 1.285±0.06 g/cm3(Predicted)
• LogP: 0.31628
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 102.9824914
• Heavy Atom Count: 6
• Complexity: 92.2

Purity/Quality:

98%Min ^*data from raw suppliers

2-Chloro-3-oxopropanenitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=O)C(C#N)Cl

Technology Process of 2-Chloro-3-oxopropanenitrile

There total 1 articles about 2-Chloro-3-oxopropanenitrile 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: 100.0%

Methyl formate (107-31-3) + chloroacetonitrile (107-14-2) → 2-chloro-2-formylacetonitrile (53106-70-0)

Guidance literature:

Methyl formate; With sodium methoxide; In tetrahydrofuran; at -5 ℃; for 0.333333h; Inert atmosphere;

chloroacetonitrile; In tetrahydrofuran; at -5 ℃; for 2.75h;

Reference yield: 82.0%

2,4,6-triaminopyrimidine (1004-38-2) + 2-chloro-2-formylacetonitrile (53106-70-0) → 2,4-diamino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (166047-40-1)

Guidance literature:

Inert atmosphere;

DOI:10.1021/jacs.5b03405

Reference yield: 79.0%

2,6-diamino-3H-pyrimidin-4-one (100643-27-4,143504-99-8) + 2-chloro-2-formylacetonitrile (53106-70-0) → 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (69205-79-4)

Guidance literature:

Inert atmosphere;

DOI:10.1021/jacs.5b03405

upstream raw materials:

Methyl formate

chloroacetonitrile

Downstream raw materials:

2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-amino-5-cyano-7-<(RS)-2,3-dihydroxypropyl>pyrrolo<2,3-d>pyrimidin-4-one

2-amino-5-cyano-7-<(RS)-2,3-O-isopropylidene-2,3-dihydroxypropyl>pyrrolo<2,3-d>pyrimidin-4-one

2,4-diamino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile