2-Benzoyl-1-methylisoquinoline-1-carbonitrile

Base Information

• Chemical Name: 2-Benzoyl-1-methylisoquinoline-1-carbonitrile
• CAS No.: 16576-32-2
• Molecular Formula: C18H14 N2 O
• Molecular Weight: 274.322
• Hs Code.: 2933499090
• NSC Number: 116645
• DSSTox Substance ID: DTXSID80864703
• Nikkaji Number: J109.633H
• Mol file: 16576-32-2.mol

Synonyms:16576-32-2;2-benzoyl-1-methylisoquinoline-1-carbonitrile;2-benzoyl-1,2-dihydro-1-methyl-1-isoquinolinecarbonitrile;1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-1-methyl-;NSC116645;Isoquinaldonitrile, 2-benzoyl-1,2-dihydro-1-methyl-;SCHEMBL11274300;2-Benzoyl-1-methyl-1,2-dihydro-1-isoquinolinecarbonitrile;2-benzoyl-1-methyl-1,2-dihydroisoquinoline-1-carbonitrile;DTXSID80864703;IJAOQGGVUPPNCL-UHFFFAOYSA-N;Isoquinaldonitrile,2-dihydro-1-methyl-;NSC-116645;FT-0655042;1-Isoquinolinecarbonitrile,2-dihydro-1-methyl-;A810661;2-Benzoyl-1-methyl-1,2-dihydro-1-isoquinolinecarbonitrile #

Chemical Property of 2-Benzoyl-1-methylisoquinoline-1-carbonitrile

Chemical Property:

• Vapor Pressure: 6.06E-10mmHg at 25°C
• Melting Point: 119-121 °C
• Boiling Point: 495.1°Cat760mmHg
• PKA: -3.93±0.40(Predicted)
• Flash Point: 253.2°C
• PSA: 44.10000
• Density: 1.24g/cm³
• LogP: 3.48998
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 274.110613074
• Heavy Atom Count: 21
• Complexity: 483

Purity/Quality:

99%min ^*data from raw suppliers

2-BENZOYL-1-METHYL-1,2-DIHYDRO-1-ISOQUINOLINECARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=CC=CC=C2C=CN1C(=O)C3=CC=CC=C3)C#N

Technology Process of 2-Benzoyl-1-methylisoquinoline-1-carbonitrile

There total 3 articles about 2-Benzoyl-1-methylisoquinoline-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: 56.0%

1-methylisoquinoline (1721-93-3) + trimethylsilyl cyanide (7677-24-9) + benzoyl chloride (98-88-4) → 2-benzoyl-1-cyano-1-methyl-1,2-dihydroisoquinoline (16576-32-2)

Guidance literature:

With aluminium trichloride; In dichloromethane; Ambient temperature;

DOI:10.1021/jo00028a064

Reference yield:

→ 2-benzoyl-1-cyano-1-methyl-1,2-dihydroisoquinoline (16576-32-2)

Guidance literature:

With 1,4-dioxane; diethyl ether; phenyllithium; anschliessend Behandeln mit CH₃I;

DOI:10.1021/ja01123a023

Reference yield:

→ 2-benzoyl-1-cyano-1-methyl-1,2-dihydroisoquinoline (16576-32-2)

Guidance literature:

2-Benzoyl-1-cyan-1,2-dihydro-isochionolin, 1. DMF, Methyliodid, 2. 30percentig. Suspension von NaH in Oel, (20grad, 1.5 Std.), 3. Eis;

DOI:10.1093/oxfordjournals.jhered.a107580

upstream raw materials:

1-methylisoquinoline

trimethylsilyl cyanide

benzoyl chloride

Downstream raw materials:

1-methylisoquinoline

Refernces