2-(4-Chlorophenyl)benzonitrile

Base Information

• Chemical Name: 2-(4-Chlorophenyl)benzonitrile
• CAS No.: 89346-58-7
• Molecular Formula: C13H8ClN
• Molecular Weight: 213.666
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30362724
• Nikkaji Number: J305.973A
• Wikidata: Q82146073
• Mol file: 89346-58-7.mol

Synonyms:2-(4-chlorophenyl)benzonitrile;89346-58-7;SCHEMBL1541402;DTXSID30362724;MFCD05981747;AKOS002683402;BS-23928;CS-0210461

Chemical Property of 2-(4-Chlorophenyl)benzonitrile

Chemical Property:

• PSA: 23.79000
• LogP: 3.87868
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 213.0345270
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)Cl
• Use Description: 2-(4-Chlorophenyl)benzonitrile is a chemical compound with various applications in different fields. In the pharmaceutical industry, it serves as an important intermediate in the synthesis of pharmaceutical compounds, particularly those related to the development of medications for a wide range of medical conditions. Its role is pivotal in the structural modification of molecules, enabling the creation of novel drug candidates with potential therapeutic properties. Additionally, in academic research and organic chemistry, 2-(4-Chlorophenyl)benzonitrile can be employed as a building block for the synthesis of complex organic molecules, facilitating studies in chemical synthesis and chemical biology. Its versatility across these fields underscores its significance in drug discovery, academic research, and the advancement of chemical science, ultimately contributing to the improvement of healthcare and scientific knowledge.

Technology Process of 2-(4-Chlorophenyl)benzonitrile

There total 28 articles about 2-(4-Chlorophenyl)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%

2-iodobenzonitrile (4387-36-4) + 4-Chlorophenylboronic acid (1679-18-1) → 4′-chloro-1,1′-biphenyl-2yl-carbonitrile (89346-58-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In 1,4-dioxane; water; at 90 ℃;

Reference yield: 96.0%

o-cyanobromobenzene (2042-37-7) + 4-Chlorophenylboronic acid (1679-18-1) → 4′-chloro-1,1′-biphenyl-2yl-carbonitrile (89346-58-7)

Guidance literature:

With palladium diacetate; diisopropylamine; In water; at 100 ℃; for 0.333333h;

DOI:10.1002/adsc.201400648

Reference yield: 91.0%

sodium p-chlorobenzenesulphinate (14752-66-0) + 2-<(trifluoromethanesulfonyl)oxy>benzonitrile (138313-23-2) → 4′-chloro-1,1′-biphenyl-2yl-carbonitrile (89346-58-7)

Guidance literature:

With palladium diacetate; XPhos; In toluene; at 120 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1021/jo302005s

upstream raw materials:

4-(1,3-butadienyl)morpholine

4-chlorobenzylidenemalonodinitrile

1-Chloro-4-iodobenzene

2-iodobenzonitrile

Downstream raw materials:

2-(4-chlorophenyl)aniline

2-chloro-9H-fluoren-9-one

8-chloro-6-cyclohexylphenanthridine

2-(4’-chlorophenyl)benzylamine