1,3-Difluoroacetone

Base Information

• Chemical Name: 1,3-Difluoroacetone
• CAS No.: 453-14-5
• Molecular Formula: C3H4F2O
• Molecular Weight: 94.061
• Hs Code.: 2914700090
• NSC Number: 21301
• DSSTox Substance ID: DTXSID00963363
• Nikkaji Number: J146.983E
• Wikidata: Q72462300
• Mol file: 453-14-5.mol

Synonyms:1,3-difluoroacetone

Chemical Property of 1,3-Difluoroacetone

Chemical Property:

• Refractive Index: n20/D1.371
• Boiling Point: 85.7°C at 760mmHg
• Flash Point: 22°C
• PSA: 17.07000
• Density: 1.092g/cm³
• LogP: 0.49450
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 94.02302107
• Heavy Atom Count: 6
• Complexity: 46.8

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Difluoroacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 10-23/24/25
• Safety Statements: 16-23-36/37/39-45

MSDS Files:

Useful:

• Canonical SMILES: C(C(=O)CF)F
• Uses: 1,3-Difluoroacetone is used as pharmaceutical intermediate and for chemical research.

Technology Process of 1,3-Difluoroacetone

There total 7 articles about 1,3-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: 95.0%

1,3-difluoro-2-propanol (453-13-4) → 1,3-difluoro-propan-2-one (453-14-5)

Guidance literature:

With potassium permanganate; copper(II) sulfate; In benzene; at 80 ℃; for 6h;

DOI:10.1055/s-1994-25552

Reference yield:

mercury amalgam + methoxyvinyl Sulfoxide + ethyl 2-fluoroacetate (459-72-3) + ammonium chloride → 1,3-difluoro-propan-2-one (453-14-5)

Guidance literature:

With n-butyllithium; magnesium sulfate; diisopropylamine; lithium diisopropyl amide; In tetrahydrofuran; aqueous THF; mercury (II) chloride; ethyl acetate;

Reference yield:

ethyl 2,4-difluoro-3-oxobutanoate (363-77-9) → 1,3-difluoro-propan-2-one (453-14-5)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01109a032

upstream raw materials:

1,3-difluoro-2-propanol

ethyl 2,4-difluoro-3-oxobutanoate

2,4-difluoro-acetoacetic acid isopropyl ester

ethyl 2-fluoroacetate

Downstream raw materials:

Methyl fluoride

1-(4-chloro-2-hydroxyphenyl)-4-fluoro-3-(fluoromethyl)-3-hydroxybutan-1-one

C₂₀H₂₄F₂N₂O₃

C₂₀H₂₄F₂N₂O₃

Refernces

• 1、 -. "REACTIVE EXTRACTION OF WATER". Paragraph 0077; 0078. . Retrieved 2020/04/09.
• 2、 -. "Water-soluble trioxanes as potent and safe antimalarial agents". . . Retrieved 2008/06/13.