4,7-Difluoroindan-1-one

Base Information

• Chemical Name: 4,7-Difluoroindan-1-one
• CAS No.: 130408-16-1
• Molecular Formula: C9H6F2O
• Molecular Weight: 168.14000
• Hs Code.: 2914790090
• European Community (EC) Number: 829-676-2
• DSSTox Substance ID: DTXSID00343166
• Wikidata: Q82114391
• Mol file: 130408-16-1.mol

Synonyms:4,7-DIFLUOROINDAN-1-ONE;130408-16-1;4,7-Difluoro-1-indanone;4,7-difluoro-2,3-dihydro-1H-inden-1-one;4,7-difluoro-2,3-dihydroinden-1-one;1H-Inden-1-one, 4,7-difluoro-2,3-dihydro-;MFCD07772126;4,7-Difluoro-1-indanone #;SCHEMBL783668;DTXSID00343166;AM9107;AKOS010641468;AB42243;AS-64834;SY104877;CS-0131583;FT-0660179;EN300-114696;I10941;A888743;Z814904842

Chemical Property of 4,7-Difluoroindan-1-one

Chemical Property:

• Boiling Point: 254.7±40.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.362±0.06 g/cm3(Predicted)
• LogP: 2.09370
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.03867113
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

4,7-Difluoroindan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C2=C(C=CC(=C21)F)F

Technology Process of 4,7-Difluoroindan-1-one

There total 3 articles about 4,7-Difluoroindan-1-one 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: 94.7%

para-difluorobenzene (540-36-3) + 2-chloropropionyl chloride (625-36-5) → 4,7-difluoro-1-indanone (130408-16-1)

Guidance literature:

With aluminum (III) chloride; at 120 ℃; for 12h;

Reference yield:

3-(2,5-difluorophenyl)-propionyl chloride (959252-84-7) → 4,7-difluoro-1-indanone (130408-16-1)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 3.5h; Heating;

DOI:10.1021/jm020067s

Reference yield:

3-(2,5-difluorophenyl)-propionic acid (130408-15-0) → 4,7-difluoro-1-indanone (130408-16-1)

Guidance literature:

Multi-step reaction with 2 steps

1: (COCl)2; DMF / 18 h / 20 °C

2: AlCl₃ / CH₂Cl₂ / 3.5 h / Heating

With aluminium trichloride; oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; 2: Friedel-Crafts acylation;

DOI:10.1021/jm020067s

upstream raw materials:

3-(2,5-difluorophenyl)-propionyl chloride

3-(2,5-difluorophenyl)-propionic acid

para-difluorobenzene

2-chloropropionyl chloride

Downstream raw materials:

4,7-difluoroindene