2-(4-Chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile

Base Information

• Chemical Name: 2-(4-Chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile
• CAS No.: 58021-74-2
• Molecular Formula: C17H11ClN2O
• Molecular Weight: 294.735
• NSC Number: 116708
• DSSTox Substance ID: DTXSID30297587

Synonyms:58021-74-2;2-(4-chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile;NSC116708;DTXSID30297587;AKOS024372597;NSC-116708

Chemical Property of 2-(4-Chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile

Chemical Property:

• Vapor Pressure: 3.16E-12mmHg at 25°C
• Boiling Point: 551.9°Cat760mmHg
• Flash Point: 287.6°C
• Density: 1.36g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 294.0559907
• Heavy Atom Count: 21
• Complexity: 472

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(N(C=CC2=C1)C(=O)C3=CC=C(C=C3)Cl)C#N

Technology Process of 2-(4-Chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile

There total 3 articles about 2-(4-Chlorobenzoyl)-1,2-dihydroisoquinoline-1-carbonitrile 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:

isoquinoline (119-65-3) + potassium cyanide (151-50-8) + 4-chloro-benzoyl chloride (122-01-0) → 2-(4-chloro-benzoyl)-1,2-dihydro-isoquinoline-1-carbonitrile (58021-74-2)

Guidance literature:

With water;

DOI:10.1021/ja01585a043

Reference yield:

isoquinoline (119-65-3) + trimethylsilyl cyanide (7677-24-9) + 4-chloro-benzoyl chloride (122-01-0) → 2-(4-chloro-benzoyl)-1,2-dihydro-isoquinoline-1-carbonitrile (58021-74-2)

Guidance literature:

With aluminium trichloride; Yield given. Multistep reaction; 1) CH₂Cl₂, room temperature; 2) CH₂Cl₂, 30 deg C, 12 h;

Reference yield:

→ 2-(4-chloro-benzoyl)-1,2-dihydro-isoquinoline-1-carbonitrile (58021-74-2)

Guidance literature:

Isochinolin, 3-Chlor-benzoylchlorid, KCN, CH2Cl2;

DOI:10.1039/jr9630001760

upstream raw materials:

isoquinoline

potassium cyanide

4-chloro-benzoyl chloride

trimethylsilyl cyanide

Downstream raw materials:

methyl 2-((2-(4-chlorobenzoyl)-1-cyano-1,2-dihydroisoquinolin-1-yl)(phenyl)methyl)acrylate

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