2-(4-Chlorophenyl)-3-oxobutanenitrile

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-3-oxobutanenitrile
• CAS No.: 5219-07-8
• Molecular Formula: C10H8 Cl N O
• Molecular Weight: 193.633
• Hs Code.: 2926909090
• European Community (EC) Number: 226-012-8
• UNII: H823RV67E7
• DSSTox Substance ID: DTXSID90884139
• Nikkaji Number: J297.944F
• Mol file: 5219-07-8.mol

Synonyms:2-(4-chlorophenyl)-3-oxobutanenitrile;5219-07-8;2-(4-Chloro-phenyl)-3-oxo-butyronitrile;2-(4-Chlorophenyl)-3-oxobutyronitrile;BRN 0744679;USAF EL-43;Benzeneacetonitrile, alpha-acetyl-4-chloro-;ACETOACETONITRILE, 2-(p-CHLOROPHENYL)-;H823RV67E7;EINECS 226-012-8;MFCD01672899;alpha-(p-Chlorophenyl)acetoacetonitrile;alpha-Acetyl-4-chlorobenzeneacetonitrile;Benzeneacetonitrile, .alpha.-acetyl-4-chloro-;p-Chlorophenylacetoacetonitrile;UNII-H823RV67E7;SCHEMBL7740756;DTXSID90884139;a-Acetyl-4-chlorobenzeneacetonitrile;STK244807;AKOS001061128;AKOS016041836;BS-32514;SY132992;CS-0213148;EU-0062750;EN300-09759;4-10-00-02777 (Beilstein Handbook Reference);Z56985774

Chemical Property of 2-(4-Chlorophenyl)-3-oxobutanenitrile

Chemical Property:

• Vapor Pressure: 0.00527mmHg at 25°C
• Boiling Point: 274.9°Cat760mmHg
• Flash Point: 120°C
• PSA: 40.86000
• Density: 1.221g/cm³
• LogP: 2.53618
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 193.0294416
• Heavy Atom Count: 13
• Complexity: 235

Purity/Quality:

98%Min ^*data from raw suppliers

2-(4-Chlorophenyl)-3-oxobutanenitrile ^*data from reagent suppliers

Safty Information:

• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Chlorophenyl)-3-oxobutanenitrile

There total 3 articles about 2-(4-Chlorophenyl)-3-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: 68.0%

ethyl acetate (141-78-6) + p-chlorobenzyl cyanide (140-53-4) → 2-(4-chlorophenyl)-3-oxobutanenitrile (5219-07-8)

Guidance literature:

With sodium; at 80 ℃; for 14h;

Reference yield:

acetyl chloride (75-36-5) + p-chlorobenzyl cyanide (140-53-4) → 2-(4-chlorophenyl)-3-oxobutanenitrile (5219-07-8)

Guidance literature:

p-chlorobenzyl cyanide; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 0.166667h;

acetyl chloride; In tetrahydrofuran; at -78 ℃; Further stages.;

DOI:10.1021/jm010131q

Reference yield:

→ 2-(4-chlorophenyl)-3-oxobutanenitrile (5219-07-8)

Guidance literature:

/BRN= 3267436/;

DOI:10.1021/jo01108a605

upstream raw materials:

ethyl acetate

p-chlorobenzyl cyanide

acetyl chloride

Downstream raw materials:

3-ethoxy-2-(4-chloro-phenyl)-crotononitrile

4-(4-chloro-phenyl)-3-methyl-isoxazol-5-ylamine

1-(4-chlorophenyl)propan-2-one

(E)-3-amino-2-(4-chlorophenyl)but-2-enenitrile

Refernces

• 1、 Pippione, Agnese C.,Sainas, Stefano,Federico, Antonella,Lupino, Elisa,Piccinini, Marco,Kubbutat, Michael,Contreras, Jean-Marie,Morice, Christophe,Barge, Alessandro,Ducime, Alex,Boschi, Donatella,Al-Karadaghi, Salam,Lolli, Marco L.. "N -Acetyl-3-aminopyrazoles block the non-canonical NF-kB cascade by selectively inhibiting NIK". supporting information. p. 963 - 968. Retrieved 2018/06/27.
• 2、 -. "HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK". Page/Page column 52. . Retrieved 2012/11/08.