2-(1-Oxoisoindolin-2-yl)benzoic acid

Base Information

• Chemical Name: 2-(1-Oxoisoindolin-2-yl)benzoic acid
• CAS No.: 4770-69-8
• Molecular Formula: C₁₅H₁₁NO₃
• Molecular Weight: 253.257
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID50363011
• Nikkaji Number: J2.765.966G
• Wikidata: Q82146551
• ChEMBL ID: CHEMBL1256642
• Mol file: 4770-69-8.mol

Synonyms:2-(1-oxoisoindolin-2-yl)benzoic acid;4770-69-8;2-(3-oxo-1H-isoindol-2-yl)benzoic acid;2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboxylic acid;2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-benzenecarboxylic acid;2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid;Bionet2_000657;Oprea1_750597;SCHEMBL4783425;CHEMBL1256642;DTXSID50363011;HMS1365N19;MFCD02186096;2-(1-oxoisoindolin-2-yl)benzoicacid;AKOS002846504;SB64852;CS-0327207;FT-0680221;2R-0689;A872088;J-505399;2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid;2-(1-Oxo-2,3-dihydro-1H-isoindole-2-yl)benzoic acid;2-(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)BENZENECARBOXYLICACID

Chemical Property of 2-(1-Oxoisoindolin-2-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 3.82E-10mmHg at 25°C
• Melting Point: 240-243°
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 253.07389321
• Heavy Atom Count: 19
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-benzenecarboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(=O)O

Technology Process of 2-(1-Oxoisoindolin-2-yl)benzoic acid

There total 4 articles about 2-(1-Oxoisoindolin-2-yl)benzoic acid 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%

2-(2,3-Dihydro-1-oxo-1H-isoindol-2-yl)-benzoesaeuremethylester → 2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)benzonic acid (4770-69-8)

Guidance literature:

2-(2,3-Dihydro-1-oxo-1H-isoindol-2-yl)-benzoesaeuremethylester; With lithium hydroxide; In tetrahydrofuran; methanol; water; at 50 ℃; for 1h;

With hydrogenchloride; In water;

DOI:10.1016/j.jphotochem.2021.113185

Reference yield: 56.0%

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) + o-phthalic dicarboxaldehyde (643-79-8) → 2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)benzonic acid (4770-69-8)

Guidance literature:

In ethanol; at 90 ℃; for 3h;

DOI:10.1039/b908853a

Reference yield:

2-carbomethoxyaniline (134-20-3) + o-carboxybenzaldehyde (119-67-5) → 2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)benzonic acid (4770-69-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: phenylboronic acid / methanol / 0.25 h / 0 °C

1.2: 2 h / 50 °C

2.1: lithium hydroxide / methanol; tetrahydrofuran; water / 1 h / 50 °C

With lithium hydroxide; phenylboronic acid; In tetrahydrofuran; methanol; water;

DOI:10.1016/j.jphotochem.2021.113185

upstream raw materials:

anthranilic acid

o-phthalic dicarboxaldehyde

2-carbomethoxyaniline

o-carboxybenzaldehyde