1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)-

Base Information

• Chemical Name: 1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)-
• CAS No.: 13203-89-9
• Molecular Formula: C16H12O3
• Molecular Weight: 252.269
• DSSTox Substance ID: DTXSID70386489
• Nikkaji Number: J2.000.330H
• ChEMBL ID: CHEMBL2164197
• Mol file: 13203-89-9.mol

Synonyms:13203-89-9;1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)-;3-Phenacylphthalide;3-(2-oxo-2-phenylethyl)-2-benzofuran-1(3H)-one;3-phenacyl-3H-2-benzofuran-1-one;3-Phenacylphthalan-1-one;CBMicro_030755;Oprea1_067295;Oprea1_502179;CHEMBL2164197;SCHEMBL11354000;DTXSID70386489;3-phenacyl-3H-isobenzofuran-1-one;STK202297;AKOS001018710;AKOS016043567;2-Oxo-7-(2-oxo-2-phenylethyl)phthalan;BIM-0030919.P001;3-(2-oxo-2-phenylethyl)isobenzofuran-1(3H)-one;Z56773218;F0370-0122

Chemical Property of 1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)-

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 252.078644241
• Heavy Atom Count: 19
• Complexity: 357

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)CC2C3=CC=CC=C3C(=O)O2

Technology Process of 1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)-

There total 17 articles about 1(3H)-Isobenzofuranone, 3-(2-oxo-2-phenylethyl)- 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: 98.0%

acetophenone (98-86-2) + o-carboxybenzaldehyde (119-67-5) → 3-phenacylphthalide (13203-89-9)

Guidance literature:

With ziconium(IV) oxychloride octahydrate; at 120 ℃; for 2.5h; Neat (no solvent);

DOI:10.1016/j.cclet.2010.09.026

Reference yield: 90.0%

C14H12N2O + acetophenone (98-86-2) → 3-phenacylphthalide (13203-89-9)

Guidance literature:

With silica; acetic acid; at 120 ℃; for 24h; Sealed tube;

DOI:10.1039/d0cc04875e

Reference yield: 89.0%

α-bromoacetophenone (70-11-1) + o-carboxybenzaldehyde (119-67-5) → 3-phenacylphthalide (13203-89-9)

Guidance literature:

With tin; boron trifluoride diethyl etherate; In 1,2-dichloro-ethane; for 7h; Reflux;

DOI:10.1002/aoc.6249

upstream raw materials:

acetophenone

o-carboxybenzaldehyde

1-Phenyl-4,4,4-trifluorobutane-1,3-dione

carbon monoxide

Downstream raw materials:

methyl (E)-2-(3-oxo-3-phenylprop-1-en-1-yl)benzoate

2-(3-Phenyl-2-isoxazol-5-yl)benzoic acid

6-phenyl-7,7a-dihydro-12H-benzo[2,3][1,4]diazepino[7,1-a]isoindol-12-one

3-(2-hydroxy-2-phenylethyl)isobenzofuran-1(3H)-one