Isoquinolin-1-yl(phenyl)methanone

Base Information

• Chemical Name: Isoquinolin-1-yl(phenyl)methanone
• CAS No.: 16576-23-1
• Molecular Formula: C16H11NO
• Molecular Weight: 233.269
• Hs Code.: 2933499090
• European Community (EC) Number: 621-007-0
• NSC Number: 131470
• DSSTox Substance ID: DTXSID20864702
• Nikkaji Number: J2.605.855D
• ChEMBL ID: CHEMBL553669
• Mol file: 16576-23-1.mol

Synonyms:isoquinolin-1-yl(phenyl)methanone;16576-23-1;1-Isoquinolinyl phenyl ketone;1-BENZOYLISOQUINOLINE;SR-01000104325;benzeylisoquinoline;NSC131470;Enamine_001931;Oprea1_449028;Oprea1_473081;MLS000388644;CHEMBL553669;SCHEMBL5084291;1-isoquinolinyl(phenyl)methanone;DTXSID20864702;1-ISOQUINOLINYLPHENYLKETONE;HMS1399H17;HMS2559L07;(Isoquinolin-1-yl)(phenyl)methanone;1-Isoquinolinyl phenyl ketone, 98%;STL228092;AKOS000267139;NSC-131470;SMR000254817;FT-0607382;AF-399/25108062;J-010226;SR-01000104325-1;SR-01000104325-3;Z56174630;F1061-0025

Chemical Property of Isoquinolin-1-yl(phenyl)methanone

Chemical Property:

• Vapor Pressure: 3.26E-07mmHg at 25°C
• Melting Point: 76-79 °C(lit.)
• Refractive Index: 1.66
• Boiling Point: 418.5 °C at 760 mmHg
• Flash Point: 212.9 °C
• PSA: 29.96000
• Density: 1.196 g/cm³
• LogP: 3.46580
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 233.084063974
• Heavy Atom Count: 18
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

1-Isoquinolinyl phenyl ketone 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=NC=CC3=CC=CC=C32
• Uses: 1-Isoquinolinyl phenyl ketone may be used in chemical synthesis.

Technology Process of Isoquinolin-1-yl(phenyl)methanone

There total 52 articles about Isoquinolin-1-yl(phenyl)methanone 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%

perchlorate de dimethyl-2,2 hydroxy-3 phenyl-3 dihydro-2,3 isoxazolo<2,3-a>isoquinoleine → 1-benzoylisoquinoline (16576-23-1)

Guidance literature:

With piperidine; In methanol; for 12h; Ambient temperature;

Reference yield: 94.0%

1-isoquinolinecarbonitrile (1198-30-7) + bromobenzene (108-86-1,52753-63-6) → 1-benzoylisoquinoline (16576-23-1)

Guidance literature:

bromobenzene; With magnesium; In tetrahydrofuran; Inert atmosphere;

1-isoquinolinecarbonitrile; In tetrahydrofuran; toluene; at 0 - 20 ℃; Inert atmosphere;

With hydrogenchloride; water; In diethyl ether; for 0.333333h; Inert atmosphere;

DOI:10.1016/j.bmc.2009.05.013

Reference yield: 92.0%

phenylglyoxylyl chloride (25726-04-9) + 1-trimethylstannyl-isoquinoline (83629-90-7) → 1-benzoylisoquinoline (16576-23-1)

Guidance literature:

In benzene; for 0.5h; Ambient temperature;

DOI:10.1248/cpb.43.1028

upstream raw materials:

1-isoquinolinecarbonitrile

1-(α-Hydroxybenzyl)isoquinoline

2-benzoyl-1-cyano-1,2-dihydroisoquinoline

3-Bromophthalide

Downstream raw materials:

1-benzoyl-2-benzyl-isoquinolinium; bromide

isoquinolin-1-yl(diphenyl)methanol

[1]isoquinolyl-phenyl-[2]thienyl-methanol

(4-chloro-phenyl)-[1]isoquinolyl-phenyl-methanol