1,1-Difluoroacetone

Base Information

• Chemical Name: 1,1-Difluoroacetone
• CAS No.: 431-05-0
• Molecular Formula: C3H4F2O
• Molecular Weight: 94.061
• Hs Code.: 29147000
• European Community (EC) Number: 688-420-6
• DSSTox Substance ID: DTXSID30393018
• Nikkaji Number: J79.616F
• Wikidata: Q72464100
• Mol file: 431-05-0.mol

Synonyms:1,1-difluoroacetone;431-05-0;1,1-difluoropropan-2-one;1,1-Difluoro-2-propanone;2-Propanone, 1,1-difluoro-;MFCD02262166;Difluorazeton;1,1-Difluoro-propan-2-one;AMY6800;DTXSID30393018;AC1257;BBL039784;STK349316;AKOS000305789;SY013768;A6975;BB 0261545;CS-0121252;EN300-92972

Chemical Property of 1,1-Difluoroacetone

Chemical Property:

• Vapor Pressure: 350mmHg at 25°C
• Refractive Index: 1.328
• Boiling Point: 45.3 ºC at 760 mmHg
• Flash Point: 1.6 ºC
• PSA: 17.07000
• Density: 1.088 g/cm³
• LogP: 0.84050
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 94.02302107
• Heavy Atom Count: 6
• Complexity: 59.8

Purity/Quality:

98%, ^*data from raw suppliers

1,1-Difluoroacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 10-36/37/38
• Safety Statements: 16-23-36/37/39-15/16

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(F)F
• Uses: 1,1-Difluoroacetone is used in preparation of substituted THF amides as modulators of sodium channels.

Technology Process of 1,1-Difluoroacetone

There total 3 articles about 1,1-Difluoroacetone 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: 95.4%

3,3-dichloro-1,1,1-trifluoroacetone (126266-75-9) → 3-chloro-1,1,1-trifluoroacetone (431-37-8) + 1-fluoro-2-propanone (430-51-3) + 1,1-difluoroacetone (431-05-0) + 1,1,1-trifluoro-2-propanone (421-50-1) + acetone (67-64-1)

Guidance literature:

With hydrogen; 0.5% platinum/activated carbon; at 110 ℃; for 1 - 5h; Gas phase;

Reference yield:

3,3-dichloro-1,1,1-trifluoroacetone (126266-75-9) → 1-fluoro-2-propanone (430-51-3) + 1,1-difluoroacetone (431-05-0) + 1,1,1-trifluoro-2-propanone (421-50-1) + acetone (67-64-1)

Guidance literature:

With hydrogen; 0.5% Pd/Sibunit carbon material; at 110 ℃; for 5h; Gas phase;

Reference yield:

3-chloro-1,1,1-trifluoroacetone (431-37-8) + 1,1,1-trichloro-3,3,3-trifluoro-propan-2-one (758-42-9) + 3,3-dichloro-1,1,1-trifluoroacetone (126266-75-9) → 1-fluoro-2-propanone (430-51-3) + 1,1-difluoroacetone (431-05-0) + 1,1,1-trifluoro-2-propanone (421-50-1) + acetone (67-64-1)

Guidance literature:

With hydrogen; 0.5% Pd/Sibunit carbon material; at 95 - 110 ℃; for 5 - 6h; Gas phase;

upstream raw materials:

3,3-dichloro-1,1,1-trifluoroacetone

3-chloro-1,1,1-trifluoroacetone

1,1,1-trichloro-3,3,3-trifluoro-propan-2-one

Downstream raw materials:

(rac)-1,1-difluoro-2-propanol

ethyl 4,4-difluoro-3-oxobutyrate

Refernces