1(3H)-Isobenzofuranone, 3-(benzoyloxy)-

Base Information

• Chemical Name: 1(3H)-Isobenzofuranone, 3-(benzoyloxy)-
• CAS No.: 56973-60-5
• Molecular Formula: C15H10O4
• Molecular Weight: 254.242
• DSSTox Substance ID: DTXSID00372936
• Nikkaji Number: J1.088.579E
• Mol file: 56973-60-5.mol

Synonyms:1(3H)-Isobenzofuranone, 3-(benzoyloxy)-;56973-60-5;DTXSID00372936;3-benzoyloxy-1[3h]-isobenzofuranone;AKOS004907547;Benzoic acid 3-oxo-1,3-dihydroisobenzofuran-1-yl ester

Chemical Property of 1(3H)-Isobenzofuranone, 3-(benzoyloxy)-

Chemical Property:

• PSA: 52.60000
• LogP: 2.71260
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 254.05790880
• Heavy Atom Count: 19
• Complexity: 359

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OC2C3=CC=CC=C3C(=O)O2

Technology Process of 1(3H)-Isobenzofuranone, 3-(benzoyloxy)-

There total 4 articles about 1(3H)-Isobenzofuranone, 3-(benzoyloxy)- 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: 80.0%

carbon monoxide (201230-82-2) + benzoic acid (65-85-0,8013-63-6) + ortho-bromobenzaldehyde (6630-33-7) → 3?benzoyloxy?1(3H)?isobenzofuranone (56973-60-5)

Guidance literature:

With triethylamine; triphenylphosphine; palladium dichloride; In acetonitrile; at 100 ℃; for 1h; under 15200 Torr;

DOI:10.1080/00397910008087130

Reference yield: 67.0%

3-hydroxy-1(3H)-isobenzofuranone (16859-59-9) + benzoic acid anhydride (93-97-0) → 3?benzoyloxy?1(3H)?isobenzofuranone (56973-60-5)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1055/s-0036-1589404

Reference yield: 35.0%

sodium benzoate (532-32-1) + carbon monoxide (201230-82-2) + ortho-bromobenzaldehyde (6630-33-7) → 3?benzoyloxy?1(3H)?isobenzofuranone (56973-60-5)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; In acetonitrile; at 80 ℃; for 18h;

DOI:10.1002/jhet.5570360145

upstream raw materials:

sodium benzoate

carbon monoxide

ortho-bromobenzaldehyde

benzoic acid