1,1-Difluoropentane-2,4-dione

Base Information

• Chemical Name: 1,1-Difluoropentane-2,4-dione
• CAS No.: 41739-23-5
• Molecular Formula: C5H6F2O2
• Molecular Weight: 136.098
• Hs Code.: 2914700090
• European Community (EC) Number: 671-816-8
• DSSTox Substance ID: DTXSID60380971
• Nikkaji Number: J2.098.989K
• Wikidata: Q82171490
• Mol file: 41739-23-5.mol

Synonyms:1,1-difluoropentane-2,4-dione;41739-23-5;1,1-Difluoroacetylacetone;SCHEMBL1043504;1,1-Difluoro-2,4-pentanedione;DTXSID60380971;BBL037416;MFCD02254117;STK400030;1,1-bis(fluoranyl)pentane-2,4-dione;AKOS000304478;FS-4847;SB85483;FT-0676567;EN300-20795;A825641

Chemical Property of 1,1-Difluoropentane-2,4-dione

Chemical Property:

• Vapor Pressure: 3.59mmHg at 25°C
• Refractive Index: 1.357
• Boiling Point: 151.9 °C at 760 mmHg
• PKA: 7.46±0.46(Predicted)
• Flash Point: 53.1 °C
• PSA: 34.14000
• Density: 1.167 g/cm³
• LogP: 0.79970
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 136.03358575
• Heavy Atom Count: 9
• Complexity: 131

Purity/Quality:

97% ^*data from raw suppliers

1,1-Difluoroacetylacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)C(F)F

Technology Process of 1,1-Difluoropentane-2,4-dione

There total 2 articles about 1,1-Difluoropentane-2,4-dione 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:

difluoroacetic acid methyl ester (433-53-4) + acetone (67-64-1) → 1,1-difluoro-1-phenyl-1,3-butanedione (41739-23-5)

Guidance literature:

With sodium ethanolate;

Reference yield:

→ 1,1-difluoro-1-phenyl-1,3-butanedione (41739-23-5)

Guidance literature:

DOI:10.1016/S0022-1139(00)83191-7

Reference yield: 79.0%

1,1-difluoro-1-phenyl-1,3-butanedione (41739-23-5) + 1-methyl-3-phenyl-4-amino-4-imidazoline-2-thione → 7-(difluoromethyl)-1,5-dimethyl-3-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-thione (1178533-20-4)

Guidance literature:

With toluene-4-sulfonic acid; In methanol; Reflux; Inert atmosphere;

DOI:10.1055/s-0029-1216802

upstream raw materials:

difluoroacetic acid methyl ester

acetone

Downstream raw materials:

3-(4-methoxybenzyl)-7-(difluoromethyl)-5-methyl-3H-imidazo[4,5-b]pyridine

7-(difluoromethyl)-1,5-dimethyl-3-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-thione

7-(difluoromethyl)-N-(4-ethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid