4-Bromo-1-chloroisoquinoline

Base Information

• Chemical Name: 4-Bromo-1-chloroisoquinoline
• CAS No.: 66728-98-1
• Molecular Formula: C9H5 Br Cl N
• Molecular Weight: 242.502
• Hs Code.: 2933499090
• European Community (EC) Number: 676-392-8
• DSSTox Substance ID: DTXSID40332695
• Nikkaji Number: J3.396.641E
• Wikidata: Q72452937
• Mol file: 66728-98-1.mol

Synonyms:4-Bromo-1-chloroisoquinoline;66728-98-1;4-bromo-1-chloro-isoquinoline;1-chloro-4-bromoisoquinoline;Isoquinoline, 4-bromo-1-chloro-;MFCD00234469;4-bromo-1 chloroisoquinoline;1-chloro-4-bromo-isoquinoline;SCHEMBL1396177;DTXSID40332695;4-bromanyl-1-chloranyl-isoquinoline;CS-D1629;AKOS015851332;AC-7098;MB01037;DS-10523;SY003964;AM20061431;FT-0617703;EN300-75914;A835536;J-514540;Z1184885272

Chemical Property of 4-Bromo-1-chloroisoquinoline

Chemical Property:

• Vapor Pressure: 0.000354mmHg at 25°C
• Melting Point: 97 °C (decomp)
• Boiling Point: 328.8°C at 760 mmHg
• PKA: -0.02±0.31(Predicted)
• Flash Point: 152.6°C
• PSA: 12.89000
• Density: 1.673g/cm³
• LogP: 3.65070
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 240.92939
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

99%, ^*data from raw suppliers

4-Bromo-1-chloroisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN=C2Cl)Br

Technology Process of 4-Bromo-1-chloroisoquinoline

There total 7 articles about 4-Bromo-1-chloroisoquinoline 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: 89.0%

4-bromoisoquinoline N-oxide (3749-21-1) → 4-bromo-1-chloroisoqionoline (66728-98-1)

Guidance literature:

With trichloroacetonitrile; triphenylphosphine; In toluene; at 115 ℃; for 4h; regioselective reaction; Sealed tube;

DOI:10.1002/ejoc.201501567

Reference yield: 88.0%

4-bromo-1,2-dihydroisoquinolin-1-one (3951-95-9) → 4-bromo-1-chloroisoqionoline (66728-98-1)

Guidance literature:

With trichlorophosphate; at 100 ℃; for 3h;

Reference yield: 87.0%

4-Bromo-1-hydroxyisoquinoline (3951-95-9) → 4-bromo-1-chloroisoqionoline (66728-98-1)

Guidance literature:

With trichlorophosphate; Reflux;

DOI:10.1016/j.bmcl.2016.11.080

upstream raw materials:

4-bromoisoquinoline N-oxide

1-chloroisoquinoline

4-bromo-1,2-dihydroisoquinolin-1-one

4-bromoisoquinoline

Downstream raw materials:

4-bromo-1-methoxyisoqionoline

5,6,7,8-tetrahydroisoquinoline

5,6,7,8-tetrahydro-isoquinolin-1-ol

4-boronic acid-1-chloro-isoquinoline

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