ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate

Base Information

• Chemical Name: ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate
• CAS No.: 5303-85-5
• Molecular Formula: C22H20O6
• Molecular Weight: 259.255
• DSSTox Substance ID: DTXSID10385613
• Mol file: 5303-85-5.mol

Synonyms:5303-85-5;AC1MDNX5;DTXSID10385613;STL321223;AKOS000616595;AKOS022096671;AB00079552-01;Z56754370;ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate

Chemical Property of ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 1.22E-13mmHg at 25°C
• Boiling Point: 565.8°C at 760 mmHg
• Flash Point: 198.1°C
• Density: 1.317g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 380.12598835
• Heavy Atom Count: 28
• Complexity: 623

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)C)C1(C(=O)C2=CC=CC=C2C1=O)C(C3=CC=CC=C3)O

Technology Process of ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate

There total 3 articles about ethyl 2-{2-[hydroxy(phenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-inden-2-yl}-3-oxobutanoate 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: 99.0%

1,2-bis(4-fluorophenyl)cyclopropane → 3,5-bis(4-fluorophenyl)-4,5-dihydroisoxazole (5303-85-5)

Guidance literature:

With nitrosyl chloride sulfur trioxide; In dichloromethane; at 0 ℃; for 1h;

DOI:10.1023/A:1023964302707

Reference yield: 86.0%

rac-trans-1,2-bis(4-fluorophenyl)cyclopropane (51009-43-9,51040-96-1) → 3,5-bis(4-fluorophenyl)-4,5-dihydroisoxazole (5303-85-5) + 1,3-dichloro-1,3-di(4-fluorophenyl)propane

Guidance literature:

With nitrosylchloride; In dichloromethane; at -50 - -40 ℃; for 3h;

DOI:10.1023/B:RUJO.0000003196.89457.a4

Reference yield:

4,4'-difluorochalcone (102692-35-3,102692-49-9,2805-56-3) → 3,5-bis(4-fluorophenyl)-4,5-dihydroisoxazole (5303-85-5)

Guidance literature:

With hydroxylamine hydrochloride; In pyridine; Heating;

upstream raw materials:

4,4'-difluorochalcone

rac-trans-1,2-bis(4-fluorophenyl)cyclopropane