2-(4-Chlorophenoxy)benzonitrile

Base Information

• Chemical Name: 2-(4-Chlorophenoxy)benzonitrile
• CAS No.: 146537-85-1
• Molecular Formula: C13H8ClNO
• Molecular Weight: 229.666
• ChEMBL ID: CHEMBL2270120
• DSSTox Substance ID: DTXSID30556348
• Nikkaji Number: J2.512.570C
• Wikidata: Q82437877
• Mol file: 146537-85-1.mol

Synonyms:2-(4-chlorophenoxy)benzonitrile;146537-85-1;Benzonitrile, 2-(4-chlorophenoxy)-;SCHEMBL641798;CHEMBL2270120;DTXSID30556348;OAKRNCISUVTPPE-UHFFFAOYSA-N;AKOS000262214

Chemical Property of 2-(4-Chlorophenoxy)benzonitrile

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.0294416
• Heavy Atom Count: 16
• Complexity: 264

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#N)OC2=CC=C(C=C2)Cl

Technology Process of 2-(4-Chlorophenoxy)benzonitrile

There total 4 articles about 2-(4-Chlorophenoxy)benzonitrile 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: 98.0%

4-chloro-phenol (106-48-9,82344-39-6) + o-nitrobenzonitrile (612-24-8) → 2-(4-chlorophenoxy)-benzonitrile (146537-85-1)

Guidance literature:

With [Pd((η5-C5H5)Fe[(η5-C5H3)C(Me)=N(C6H4-4-Me)])(μ-Cl)]2; caesium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 2h;

DOI:10.1002/aoc.3043

Reference yield: 90.0%

2-fluorobenzonitrile (394-47-8) + 4-chloro-phenol (106-48-9,82344-39-6) → 2-(4-chlorophenoxy)-benzonitrile (146537-85-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 4h; Heating / reflux;

Reference yield: 90.0%

p-chlorophenyl mesylate (6317-27-7) + 2-fluorobenzonitrile (394-47-8) → 2-(4-chlorophenoxy)-benzonitrile (146537-85-1)

Guidance literature:

With caesium carbonate; In dimethyl sulfoxide; for 0.1h; microwave irradiation;

DOI:10.1080/00397910701412901

upstream raw materials:

2-fluorobenzonitrile

4-chloro-phenol

p-chlorophenyl mesylate

4-Chlorophenylboronic acid

Downstream raw materials:

N-(4-chlorophenyl)-2-hydroxy-N-methylbenzamide

4-chlorophenyl 2-hydroxybenzoate

2-(4-chloro-phenoxy)-benzoic acid

2-(4-chlorophenoxy)benzenemethanamine