6-Chloroisoindolin-1-one

Base Information

• Chemical Name: 6-Chloroisoindolin-1-one
• CAS No.: 58083-59-3
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.595
• Hs Code.: 2933790090
• European Community (EC) Number: 863-210-9
• ChEMBL ID: CHEMBL2381486
• DSSTox Substance ID: DTXSID50500404
• Wikidata: Q27452313
• Mol file: 58083-59-3.mol

Synonyms:6-chloroisoindolin-1-one;58083-59-3;6-CHLORO-1-ISOINDOLINONE;6-Chloro-2,3-dihydro-1H-isoindol-1-one;6-CHLORO-2,3-DIHYDRO-ISOINDOL-1-ONE;6-chloro-2,3-dihydroisoindol-1-one;CHEMBL2381486;MFCD08234734;4k5z;SCHEMBL1760377;DTXSID50500404;VCEOKEOSVQLRNW-UHFFFAOYSA-N;BDBM50434113;AKOS006285499;MB05675;AS-42840;SY040932;6-chloro-2, 3-dihydro-1H-isoindol-1-one;6-chloro-2,3-dihydro-1H-isoindole-1-one;CS-0082122;FT-0757871;EN300-2984701;A831728;J-518620;Q27452313;Z1198176504

Chemical Property of 6-Chloroisoindolin-1-one

Chemical Property:

• Melting Point: 255-257.5℃ (isopropanol )
• Boiling Point: 419.4±45.0 °C(Predicted)
• PKA: 13.52±0.20(Predicted)
• PSA: 29.10000
• Density: 1.362±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 1.91220
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 183

Purity/Quality:

99%, ^*data from raw suppliers

6-Chloroisoindolin-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(C=C(C=C2)Cl)C(=O)N1

Technology Process of 6-Chloroisoindolin-1-one

There total 10 articles about 6-Chloroisoindolin-1-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: 100.0%

C12H14NOCl → 6-chloroisoindolin-1-one (58083-59-3)

Guidance literature:

With trifluorormethanesulfonic acid; for 24h; Heating;

DOI:10.1016/j.tetlet.2007.09.142

Reference yield: 71.0%

picolinic acid 4-chlorobenzylamide (77250-71-6) + diethylazodicarboxylate (1972-28-7,218603-74-8) → 6-chloroisoindolin-1-one (58083-59-3)

Guidance literature:

With cobalt(II) diacetate tetrahydrate; silver carbonate; Trimethylacetic acid; In 2,2,2-trifluoroethanol; at 120 ℃; for 24h; regioselective reaction;

DOI:10.1002/adsc.201700780

Reference yield: 61.0%

methyl 5-chloro-2-cyanobenzoate (439117-38-1) → 6-chloroisoindolin-1-one (58083-59-3)

Guidance literature:

With sodium tetrahydroborate; cobalt(II) chloride; In methanol; at 20 ℃; for 1h;

upstream raw materials:

methyl 5-chloro-2-cyanobenzoate

methyl-2-bromo-5-chlorobenzoate

methyl 5-chloro-2-[((trifluoromethyl)sulfonyl)oxy]benzoate

N-(4′-chlorobenzyl)-2-methylpropan-2-amine

Downstream raw materials:

C₁₈H₁₆ClNO₃

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