2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione monohydrate

Base Information

• Chemical Name: 2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione monohydrate
• CAS No.: 76185-12-1
• Molecular Formula: C8H10F2O2
• Molecular Weight: 176.163
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID70703713
• Mol file: 76185-12-1.mol

Synonyms:76185-12-1;2,2-DIFLUORO-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE MONOHYDRATE;1,3-Cyclohexanedione,2,2-difluoro-5,5-dimethyl-;2,2-difluoro-5,5-dimethylcyclohexane-1,3-dione;hydrate;1314974-61-2;DTXSID70703713;MFCD09039287;AKOS006332109;2,2-Difluoro-5,5-dimethylcyclohexane-1,3-dione hydrate;2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione 1-hydrate;2,2-Difluoro-5,5-dimethylcyclohexane-1,3-dione--water (1/1)

Chemical Property of 2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione monohydrate

Chemical Property:

• Vapor Pressure: 0.498mmHg at 25°C
• Refractive Index: 1.421
• Boiling Point: 192.081 °C at 760 mmHg
• Flash Point: 70.873 °C
• PSA: 34.14000
• Density: 1.191 g/cm³
• LogP: 1.57990
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 194.07545056
• Heavy Atom Count: 13
• Complexity: 221

Purity/Quality:

98%Min ^*data from raw suppliers

2,2-DIFLUORO-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE MONOHYDRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione monohydrate

There total 4 articles about 2,2-Difluoro-5,5-dimethyl-1,3-cyclohexanedione monohydrate 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: 85.0%

dimedone (126-81-8) → 2,2-difluoro-5,5-dimethylcyclohexane-1,3-dione (76185-12-1)

Guidance literature:

With xenon difluoride; polystyrene-4-vinylpyridine*BF₃; hydrogen fluoride; In dichloromethane; for 20h; Ambient temperature;

DOI:10.1039/c39800000759

Reference yield: 80.0%

diazodimedone (1807-68-7) → 2,2-difluoro-5,5-dimethylcyclohexane-1,3-dione (76185-12-1)

Guidance literature:

With fluorine; In trichlorofluoromethane;

DOI:10.1021/jo00332a034

Reference yield: 50.0%

dimedone (126-81-8) → 2-Fluor-5,5-dimethyl-cyclohexandion-(1,3) (1686-95-9) + 2,2-difluoro-5,5-dimethylcyclohexane-1,3-dione (76185-12-1)

Guidance literature:

With fluorine; In formic acid; at 10 - 15 ℃; for 2h;

DOI:10.1039/c39950000021

upstream raw materials:

diazodimedone

dimedone

Refernces

• 1、 Chambers, Richard D.,Greenhall, Martin P.,Hutchinson, John. "Direct Fluorination of 1,3-Dicarbonyl Compounds". . p. 21 - 22. Retrieved 2007/10/02.
• 2、 Zajc, Barbara,Zupan, Marko. "Fluorination with Xenon Difluoride. 27. The Effect of Catalyst on Fluorination of 1,3-Diketones and Enol Acetates". . p. 573 - 575. Retrieved 2007/10/02.