3-(3,5-Dichlorophenyl)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(3,5-Dichlorophenyl)-3-oxopropanenitrile
• CAS No.: 69316-09-2
• Molecular Formula: C9H5 Cl2 N O
• Molecular Weight: 214.051
• Hs Code.: 2926909090
• European Community (EC) Number: 866-442-9
• DSSTox Substance ID: DTXSID80374150
• Nikkaji Number: J3.117.214D
• Wikidata: Q82162646
• Mol file: 69316-09-2.mol

Synonyms:3-(3,5-dichlorophenyl)-3-oxopropanenitrile;69316-09-2;3,5-Dichlorobenzoylacetonitrile;Benzenepropanenitrile, 3,5-dichloro-b-oxo-;SCHEMBL4945211;DTXSID80374150;HRKMSEMFAARJCZ-UHFFFAOYSA-N;MFCD00662057;AKOS000179721;AS-81940;A9173;CS-0198506;FT-0604189;EN300-56961;C78401;Z317042094

Chemical Property of 3-(3,5-Dichlorophenyl)-3-oxopropanenitrile

Chemical Property:

• Vapor Pressure: 2.15E-06mmHg at 25°C
• Boiling Point: 393.3oC at 760 mmHg
• Flash Point: 191.7oC
• PSA: 40.86000
• Density: 1.383g/cm3
• LogP: 3.08978
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 212.9748192
• Heavy Atom Count: 13
• Complexity: 235

Purity/Quality:

97% ^*data from raw suppliers

3,5-Dichlorobenzoylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)C(=O)CC#N

Technology Process of 3-(3,5-Dichlorophenyl)-3-oxopropanenitrile

There total 4 articles about 3-(3,5-Dichlorophenyl)-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: 56.0%

2-trimethylsilylacetonitrile (18293-53-3) + 3,5-dichloroiodobenzene (3032-81-3) + molybdenum hexacarbonyl (13939-06-5,199620-15-0) → 3-(3,5-dichlorophenyl)-3-oxopropanenitrile (69316-09-2)

Guidance literature:

With copper (II)-fluoride; bis-triphenylphosphine-palladium(II) chloride; In acetonitrile; at 80 ℃; for 16h;

DOI:10.1055/s-0032-1316760

Reference yield:

3,5-dichlorobenzoic acid ethyl ester (91085-56-2) + acetonitrile (75-05-8,26809-02-9) → 3-(3,5-dichlorophenyl)-3-oxopropanenitrile (69316-09-2)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.bmcl.2009.12.070

Reference yield:

C11H7Cl2NO3 → 3-(3,5-dichlorophenyl)-3-oxopropanenitrile (69316-09-2)

Guidance literature:

With water; lithium iodide; In 1-methyl-pyrrolidin-2-one; at 130 ℃; for 6h;

DOI:10.1016/j.tetlet.2015.12.050

upstream raw materials:

3,5-dichlorobenzoic acid ethyl ester

acetonitrile

2-trimethylsilylacetonitrile

3,5-dichloroiodobenzene

Downstream raw materials:

3-(3,5-Dichlor-phenyl)-2-oximino-3-oxo-propionitril

5-(3,5-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-ylamine

C₁₆H₁₀Cl₂F₃N₃O

5-(3,5-dichloro-phenyl)-2H-pyrazol-3-ylamine

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