1,1,3,3-Tetrachloroacetone

Base Information

• Chemical Name: 1,1,3,3-Tetrachloroacetone
• CAS No.: 632-21-3
• Molecular Formula: C3H2 Cl4 O
• Molecular Weight: 195.86
• European Community (EC) Number: 211-172-3
• NSC Number: 137844
• UNII: J7R42FF17P
• DSSTox Substance ID: DTXSID1021663
• Nikkaji Number: J1.711F
• Wikidata: Q27281319
• Mol file: 632-21-3.mol

Synonyms:1,1,3,3-tetrachloroacetone

Chemical Property of 1,1,3,3-Tetrachloroacetone

Chemical Property:

• Vapor Pressure: 0.527mmHg at 25°C
• Melting Point: 48-49(水合物)oC
• Refractive Index: 1.4944 (estimate)
• Boiling Point: 191°C at 760 mmHg
• Flash Point: 73.7°C
• PSA: 17.07000
• Density: 1.612g/cm³
• LogP: 2.16290
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 195.883025
• Heavy Atom Count: 8
• Complexity: 79.3

Purity/Quality:

1,1,3,3-Tetrachloroacetone(~85%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)C(Cl)Cl)(Cl)Cl
• Uses: 1,1,3,3-Tetrachloroacetone is an polychlorinated compound found to be a potent mutagen.

Technology Process of 1,1,3,3-Tetrachloroacetone

There total 24 articles about 1,1,3,3-Tetrachloroacetone 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: 72.0%

acetonedicarboxylic acid (542-05-2) → 1,1,3,3-tetrachloropropanone (632-21-3)

Guidance literature:

acetonedicarboxylic acid; With sulfuryl dichloride; In diethyl ether; dichloromethane; at -10 - 20 ℃;

Heating;

DOI:10.1080/00304940409355973

Reference yield: 72.0%

1,1,3-trichloroacetone (921-03-9) → 1,1,3,3-tetrachloropropanone (632-21-3) + pentachloroacetone (1768-31-6)

Guidance literature:

With sulfuryl dichloride; N-benzyl-N,N,N-triethylammonium chloride; at 55 ℃; for 168h;

DOI:10.1080/00304940409355973

Reference yield: 70.0%

tetrachloroacetone hydrate (78950-58-0) → 1,1,3,3-tetrachloropropanone (632-21-3)

Guidance literature:

In water; Heating; flash evaporation of water, final azeotropic distillation with hexane.;

DOI:10.1016/S0040-4039(01)93284-8

upstream raw materials:

methanol

2,2,4,4,6,6-hexachloro-cyclohexane-1,3,5-trione

3,5-dihydroxyphenol

2,2,4,4-tetrachloro-acetoacetic acid ethyl ester

Downstream raw materials:

1,1,2,2,3,3-hexachloropropane

1-chloro-4-(α,β,β,β',β'-pentachloro-isopropyl)-benzene

1-methyl-4-(α,β,β,β',β'-pentachloro-isopropyl)-benzene

(α,β,β,β',β'-pentachloro-isopropyl)-benzene

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