2-(4-Methylphenyl)isoindolin-1-one

Base Information

• Chemical Name: 2-(4-Methylphenyl)isoindolin-1-one
• CAS No.: 4778-84-1
• Molecular Formula: C15H13 N O
• Molecular Weight: 223.274
• DSSTox Substance ID: DTXSID50385470
• Nikkaji Number: J699.056H
• Wikidata: Q82178280
• ChEMBL ID: CHEMBL42870
• Mol file: 4778-84-1.mol

Synonyms:4778-84-1;2-(P-TOLYL)ISOINDOLIN-1-ONE;2-(4-methylphenyl)isoindolin-1-one;2-(4-methylphenyl)-3H-isoindol-1-one;2-(4-methylphenyl)-2,3-dihydro-1H-isoindol-1-one;2-p-Tolyl-2,3-dihydro-isoindol-1-one;Cambridge id 5235891;CBDivE_012585;MLS001209861;CHEMBL42870;SCHEMBL5579208;2-(4-Tolyl)-isoindolin-1-one;DTXSID50385470;HMS2820F05;2-(4-methylphenyl)-1-isoindolinone;BBL018909;MFCD00226305;STL195598;AKOS000523430;CCG-274776;SB65235;UPCMLD0ENAT5765989:001;SMR000514255;VS-06822;CS-0317742;EU-0001619;AB00076172-01;AE-848/32181006;Z57061947

Chemical Property of 2-(4-Methylphenyl)isoindolin-1-one

Chemical Property:

• Melting Point: 141 °C
• Boiling Point: 407.3±45.0 °C(Predicted)
• PKA: 0.90±0.20(Predicted)
• PSA: 20.31000
• Density: 1.196±0.06 g/cm3(Predicted)
• LogP: 3.22040
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 223.099714038
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

99% ^*data from raw suppliers

2-(p-Tolyl)isoindolin-1-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O

Technology Process of 2-(4-Methylphenyl)isoindolin-1-one

There total 27 articles about 2-(4-Methylphenyl)isoindolin-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: 97.26%

methyl 2-bromomethylbenzoate (2417-73-4) + p-toluidine (106-49-0,12221-03-3) → N-(4-methylphenyl)isoindolinone (4778-84-1)

Guidance literature:

at 140 ℃; for 2h;

Reference yield: 96.0%

2-benzofuran-1(3H)-one (87-41-2) + p-toluidine (106-49-0,12221-03-3) → N-(4-methylphenyl)isoindolinone (4778-84-1)

Guidance literature:

With indium(III) chloride; at 200 ℃; for 12h; Inert atmosphere;

DOI:10.2174/1570178614666170221143302

Reference yield: 94.0%

p-toluidine (106-49-0,12221-03-3) + o-carboxybenzaldehyde (119-67-5) → N-(4-methylphenyl)isoindolinone (4778-84-1)

Guidance literature:

With carbon monoxide; water; In tetrahydrofuran; at 120 ℃; for 12h; under 3800.26 Torr;

DOI:10.1021/acscatal.5b01198

upstream raw materials:

2-p-tolylisoindoline-1,3-dione

p-toluidine

2-(bromomethyl)benzonitrile

o-phthalic dicarboxaldehyde

Downstream raw materials:

2-(p-tolyl)isoindoline-1-thione

2-(4-methylphenyl)-2H-isoindole

2-(4-Tolyl)-3-methyl-3-hydroxymethylphthalimidine

2-(4-Tolyl)-3-methylphthalimidine