4,4-Difluoro-1-(4-methylphenyl)butane-1,3-dione

Base Information

• Chemical Name: 4,4-Difluoro-1-(4-methylphenyl)butane-1,3-dione
• CAS No.: 165328-11-0
• Molecular Formula: C11H10F2O2
• Molecular Weight: 212.19300
• DSSTox Substance ID: DTXSID90426053
• Wikidata: Q82239035
• Mol file: 165328-11-0.mol

Synonyms:4,4-difluoro-1-(4-methylphenyl)butane-1,3-dione;165328-11-0;4,4-DIFLUORO-1-(P-TOLYL)BUTANE-1,3-DIONE;SCHEMBL13916848;DTXSID90426053;JPMQITHKRYMPHA-UHFFFAOYSA-N;BBL039081;MFCD03419779;STK312967;AKOS000308287;CS-0240445;EN300-228448;A910448;1,1-difluoro-4-(4'-methylphenyl)butane-2,4-dione;4,4-DIFLUORO-1-(4-METHYLPHENYL)-1,3-BUTANEDIONE

Chemical Property of 4,4-Difluoro-1-(4-methylphenyl)butane-1,3-dione

Chemical Property:

• PSA: 34.14000
• LogP: 2.40200
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 212.06488588
• Heavy Atom Count: 15
• Complexity: 243

Purity/Quality:

97% ^*data from raw suppliers

4,4-Difluoro-1-(p-tolyl)butane-1,3-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)CC(=O)C(F)F

Technology Process of 4,4-Difluoro-1-(4-methylphenyl)butane-1,3-dione

There total 1 articles about 4,4-Difluoro-1-(4-methylphenyl)butane-1,3-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:

ethyl difluoroacetate (454-31-9) + para-methylacetophenone (122-00-9) → 4,4-Difluoro-1-p-tolyl-butane-1,3-dione (165328-11-0)

Guidance literature:

With sodium methylate; In methanol; for 24h; Heating;

DOI:10.1021/jm960803q

Reference yield: 87.0%

4,4-Difluoro-1-p-tolyl-butane-1,3-dione (165328-11-0) + cyanoacetic acid amide (107-91-5) → 3-cyano-4-difluoromethyl-6-(4-tolyl)-2(1H)-pyridone

Guidance literature:

With potassium fluoride; In isopropyl alcohol; for 10h; Heating;

DOI:10.1023/A:1011317013265

Reference yield: 71.0%

4,4-Difluoro-1-p-tolyl-butane-1,3-dione (165328-11-0) + 4-hydrazino-2-hydroxymethyl-1-benzenesulfonamide hydrochloride → 4-(3-difluoromethyl-5-p-tolyl-pyrazol-1-yl)-2-hydroxymethyl-benzenesulfonamide + 4-(5-difluoromethyl-3-p-tolyl-pyrazol-1-yl)-2-hydroxymethyl-benzenesulfonamide

Guidance literature:

In ethanol; at 50 - 60 ℃;

DOI:10.1016/j.ejmech.2005.03.016

upstream raw materials:

ethyl difluoroacetate

para-methylacetophenone

Downstream raw materials:

C₁₇H₁₅F₂N₃O₂

(5R,7S)-7-(difluoromethyl)-5-(p-tolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid