5-(tert-Butyl)isoindoline-1,3-dione

Base Information

• Chemical Name: 5-(tert-Butyl)isoindoline-1,3-dione
• CAS No.: 50727-07-6
• Molecular Formula: C₁₂H₁₃NO₂
• Molecular Weight: 203.241
• DSSTox Substance ID: DTXSID10345479
• Nikkaji Number: J898.026H
• Wikidata: Q82118012
• Mol file: 50727-07-6.mol

Synonyms:5-(tert-Butyl)isoindoline-1,3-dione;50727-07-6;5-tert-butylisoindole-1,3-dione;5-(tert-Butyl)phthalimide;4-t-butylphthalimide;5-tert-butylisoindoline-1,3-dione;MFCD00811795;4-t-butyl-phthalimide;4-tert-butylphthalimide;CBMicro_016467;Oprea1_157335;SCHEMBL1839566;DTXSID10345479;CCG-5484;5-(t-Butyl)isoindoline-1,3-dione;SB65316;SY264917;BIM-0016498.P001;CS-0180872;5-tert-Butyl-1H-isoindole-1,3(2H)-dione #;F10380;A901426;Isoindole-1,3-dione, 5-tert-butyl-1,3-dihydro-;5-tert-butyl-2,3-dihydro-1H-isoindole-1,3-dione

Chemical Property of 5-(tert-Butyl)isoindoline-1,3-dione

Chemical Property:

• PSA: 49.66000
• LogP: 1.87810
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

5-(tert-Butyl)isoindoline-1,3-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC2=C(C=C1)C(=O)NC2=O

Technology Process of 5-(tert-Butyl)isoindoline-1,3-dione

There total 16 articles about 5-(tert-Butyl)isoindoline-1,3-dione 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: 95.0%

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate (84379-72-6) + (3-phenylpropylidene)propanedinitrile (108139-26-0) → 4-tert-butylphthalimide (50727-07-6)

Guidance literature:

(3-phenylpropylidene)propanedinitrile; With potassium tert-butylate; In dimethyl sulfoxide; for 0.0833333h; Inert atmosphere;

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate; In dimethyl sulfoxide; at 5 ℃; Inert atmosphere; Irradiation;

DOI:10.1002/chem.202100341

Reference yield: 94.5%

4-tert-butylphthalic anhydride (32703-79-0) → 4-tert-butylphthalimide (50727-07-6)

Guidance literature:

With urea; for 0.5h; Heating;

Reference yield: 71.0%

4-(tert-butyl)phthalic acid (14236-13-6) → 4-tert-butylphthalimide (50727-07-6)

Guidance literature:

With urea; at 161 - 175 ℃; for 1.5h;

upstream raw materials:

4-tert-butylphthalic anhydride

4-tert-Butylphthalsaeurediamid

4-(tert-butyl)phthalic acid

phthalimide

Downstream raw materials:

4-tert-Butylphthalsaeurediamid

methyl 2-amino-4-tert-butylbenzoate

methyl 4-tert-butyl-2-((methoxycarbonyl)amino)benzoate

methyl 5-tert-butyl-2-((methoxycarbonyl)amino)benzoate