3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid

Base Information

• Chemical Name: 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid
• CAS No.: 40101-51-7
• Molecular Formula: C15H9 N O4
• Molecular Weight: 267.241
• Hs Code.: 2925190090
• DSSTox Substance ID: DTXSID10356606
• Nikkaji Number: J1.755.993A
• Wikidata: Q82136052
• ChEMBL ID: CHEMBL81265
• Mol file: 40101-51-7.mol

Synonyms:40101-51-7;3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid;3-(1,3-dioxoisoindol-2-yl)benzoic acid;3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid;3-(1,3-Dioxoisoindolin-2-yl)benzoic acid;3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid;Oprea1_143027;Oprea1_654218;CHEMBL81265;3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)benzoicacid;SCHEMBL7825377;DTXSID10356606;BBL038116;MFCD00187330;STK299401;AKOS000117768;GS-9632;SB65596;3-(1,3-Dioxoisoindolin-2-yl)benzoicacid;BB 0257649;CS-0219446;FT-0639607;EN300-04042;A924481;SR-01000356179;SR-01000356179-1;3-(1,3-dioxo-1,3-dihydroisoindol-2-yl)benzoic acid;Z56858218;3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)benzoic acid

Chemical Property of 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid

Chemical Property:

• Vapor Pressure: 6.35E-12mmHg at 25°C
• Melting Point: 283-284 °C
• Boiling Point: 526.7°Cat760mmHg
• PKA: 4.04±0.10(Predicted)
• Flash Point: 272.4°C
• PSA: 74.68000
• Density: 1.49g/cm³
• LogP: 2.25040
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 267.05315777
• Heavy Atom Count: 20
• Complexity: 423

Purity/Quality:

97% ^*data from raw suppliers

3-(1,3-Dioxoisoindolin-2-yl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)O

Technology Process of 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid

There total 8 articles about 3-(1,3-Dioxo-1,3-dihydro-isoindol-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: 94.3%

phthalic anhydride (85-44-9) + meta-aminobenzoic acid (99-05-8,159139-79-4) → 3-(1,3-dioxoisoindolin-2-yl)benzoic acid (40101-51-7)

Guidance literature:

With acetic acid; at 100 ℃; for 3h;

Reference yield: 91.0%

methyl 3-(1,3-dioxoisoindolin-2-yl)benzoate (300667-12-3) → 3-(1,3-dioxoisoindolin-2-yl)benzoic acid (40101-51-7)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; methanol;

DOI:10.1016/j.bmcl.2009.10.059

Reference yield: 84.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + benzene-1,2-dicarboxylic acid (88-99-3,73607-73-5) → 3-(1,3-dioxoisoindolin-2-yl)benzoic acid (40101-51-7)

Guidance literature:

With hexanoic acid; for 3h; Heating;

DOI:10.1023/A:1021218828915

upstream raw materials:

N-phenylphthalimide

meta-aminobenzoic acid

phthalic anhydride

m-benzylideneaminobenzoic acid

Downstream raw materials:

2-p-tolylisoindoline-1,3-dione

N-phenylphthalimide

N-[3-(2,4-dimethoxy-benzoyl)-phenyl]-phthalimide

3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid oxiranylmethyl ester