6-Chloro-3,4-dihydroisoquinolin-1(2H)-one

Base Information

• Chemical Name: 6-Chloro-3,4-dihydroisoquinolin-1(2H)-one
• CAS No.: 22246-02-2
• Molecular Formula: C₉H₈ClNO
• Molecular Weight: 181.622
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID40598512
• Wikidata: Q82494278
• Mol file: 22246-02-2.mol

Synonyms:22246-02-2;6-Chloro-3,4-dihydroisoquinolin-1(2H)-one;6-Chloro-3,4-dihydro-2H-isoquinolin-1-one;MFCD04114866;6-Chloro-3,4-dihydro-1(2H)-isoquinolinone;1(2h)-isoquinolinone, 6-chloro-3,4-dihydro-;SCHEMBL1315035;6-CHLORO-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE;DTXSID40598512;RQKCSUSXBKSENU-UHFFFAOYSA-N;AMY28642;AKOS006293185;AB19131;CS-W003172;DS-10922;SY014075;6-chloranyl-3,4-dihydro-2H-isoquinolin-1-one;EN300-7400555;A816044;6-Chloro-3 pound not4-dihydroisoquinolin-1(2H)-one;Z1198164329;ETHYL7-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXYLATE

Chemical Property of 6-Chloro-3,4-dihydroisoquinolin-1(2H)-one

Chemical Property:

• Vapor Pressure: 5.53E-08mmHg at 25°C
• Refractive Index: 1.579
• Boiling Point: 441.2°C at 760 mmHg
• Flash Point: 220.6°C
• PSA: 29.10000
• Density: 1.29g/cm³
• LogP: 1.95470
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 181.0294416
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

6-Chloro-3,4-dihydro-2H-isoquinolin-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC(=O)C2=C1C=C(C=C2)Cl

Technology Process of 6-Chloro-3,4-dihydroisoquinolin-1(2H)-one

There total 7 articles about 6-Chloro-3,4-dihydroisoquinolin-1(2H)-one 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: 70.0%

[2-(3-chloro-phenyl)-ethyl]-carbamic acid methyl ester → 6-chloro-3,4-dihydro-1(2H)-isoquinolinone (22246-02-2) + 8-chloro-3,4-dihydro-2H-isoquinolin-1-one (1368398-54-2)

Guidance literature:

With trifluorormethanesulfonic acid; at 0 - 70 ℃; for 16h; Overall yield = 68 %; Overall yield = 146.5 mg;

DOI:10.1021/jo3020566

Reference yield: 39.0%

[2-(3-chloro-phenyl)-ethyl]-carbamic acid methyl ester → 6-chloro-3,4-dihydro-1(2H)-isoquinolinone (22246-02-2)

Guidance literature:

With polyphosphoric acid; at 120 ℃; for 2h; Inert atmosphere;

Reference yield: 34.6%

ethylmagnesium bromide (925-90-6) + 2-bromo-5-chloro-benzonitrile (57381-37-0) → 6-chloro-3,4-dihydro-1(2H)-isoquinolinone (22246-02-2)

Guidance literature:

ethylmagnesium bromide; 2-bromo-5-chloro-benzonitrile; In tetrahydrofuran; deuteromethanol; at 0 - 5 ℃; for 5h; Inert atmosphere;

With sodium tetrahydroborate; In tetrahydrofuran; methanol; at 20 ℃; for 16h; Inert atmosphere;

upstream raw materials:

2-(3-chlorophenyl)ethylamine

ethylmagnesium bromide

2-bromo-5-chloro-benzonitrile

Downstream raw materials:

6-chloroisoquinolin-1(2Η)-one

6‐chloro‐1,2,3,4‐tetrahydroisoquinoline

6-chloro-3,4-dihydro-2-(2-methylbenzoyl)-1(2H)-isoquinolinethione

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