2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

Base Information

• Chemical Name: 2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
• CAS No.: 62172-57-0
• Molecular Formula: C17H14N2O
• Molecular Weight: 262.311
• NSC Number: 114983

Synonyms:62172-57-0;2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile;2-benzoyl-1,2,3,4-tetrahydro-1-isoquinolinecarbonitrile;2-benzoyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile;NSC114983;SCHEMBL11728111;AKOS024325562;AS-0388;NSC-114983;AQ-405/42300069;2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-1-carbonitrile

Chemical Property of 2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

Chemical Property:

• Vapor Pressure: 8.11E-10mmHg at 25°C
• Boiling Point: 491.8°Cat760mmHg
• Flash Point: 251.2°C
• Density: 1.24g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 262.110613074
• Heavy Atom Count: 20
• Complexity: 405

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(C(C2=CC=CC=C21)C#N)C(=O)C3=CC=CC=C3

Technology Process of 2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

There total 4 articles about 2-benzoyl-3,4-dihydro-1H-isoquinoline-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: 86.0%

trimethylsilyl cyanide (7677-24-9) + N-benzoyl-1,2,3,4-tetrahydroisoquinoline (82342-56-1) → 2-benzoyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile (62172-57-0)

Guidance literature:

With 2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate; acetic acid; In acetonitrile; at 20 ℃; for 12h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c4ra12922a

Reference yield: 71.0%

3,4-dihydroisoquinoline (3230-65-7) + sodium cyanide (143-33-9,25596-52-5) + benzoyl chloride (98-88-4) → 2-benzoyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile (62172-57-0)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 20 ℃; for 1.5h;

DOI:10.1007/s00706-004-0231-5

Reference yield: 18.0%

3,4-dihydroisoquinoline (3230-65-7) + potassium cyanide (151-50-8) + benzoyl chloride (98-88-4) → 2-benzoyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile (62172-57-0)

Guidance literature:

N-benzyl-N,N,N-triethylammonium chloride; In dichloromethane; water; for 0.333333h; Irradiation; ultrasound sonication;

upstream raw materials:

3,4-dihydroisoquinoline

sodium cyanide

benzoyl chloride

potassium cyanide

Downstream raw materials:

2-Benzoyl-1-benzyl-1,2,3,4-tetrahydro-isoquinoline-1-carbonitrile

2-Benzoyl-1-(4-chloro-benzyl)-1,2,3,4-tetrahydro-isoquinoline-1-carbonitrile

2-Benzoyl-1-(2-chloro-benzyl)-1,2,3,4-tetrahydro-isoquinoline-1-carbonitrile

2-(2-benzoyl-1-cyano-1,2,3,4-tetrahydroisoquinoline-1-ylmethyl)benzoic acid ethyl ester

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