Pentachloroacetone

Base Information

• Chemical Name: Pentachloroacetone
• CAS No.: 1768-31-6
• Molecular Formula: C3H Cl5 O
• Molecular Weight: 230.305
• European Community (EC) Number: 217-188-7
• UNII: Y0120057FS
• DSSTox Substance ID: DTXSID7021651
• Nikkaji Number: J69.885G
• Wikidata: Q27294080
• Mol file: 1768-31-6.mol

Synonyms:1,1,1,3,3-pentachloroacetone

Chemical Property of Pentachloroacetone

Chemical Property:

• Vapor Pressure: 0.494mmHg at 25°C
• Melting Point: 1.1°C
• Refractive Index: 1.5800 (estimate)
• Boiling Point: 192.2°Cat760mmHg
• Flash Point: 74.4°C
• PSA: 17.07000
• Density: 1.737g/cm³
• LogP: 2.72940
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 229.844053
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

98%Min ^*data from raw suppliers

Pentachloroacetone ^*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)Cl

Technology Process of Pentachloroacetone

There total 31 articles about Pentachloroacetone 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%

1,1,1,3,3,3-hexachloro-propan-2-one (116-16-5) → pentachloroacetone (1768-31-6)

Guidance literature:

With triphenylphosphine; β-naphthol; In tetrahydrofuran; toluene; at 20 ℃; regioselective reaction;

DOI:10.1016/j.tetlet.2011.10.101

Reference yield: 73.1%

pentachloro-2-(trimethylsiloxy)propene (87651-34-1) → chloro-trimethyl-silane (75-77-4) + pentachloroacetone (1768-31-6)

Guidance literature:

With hydrogenchloride; at 150 ℃; for 2h;

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

upstream raw materials:

3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone

3,4,5-trihydroxybenzoic acid

1,3,4,5-tetrahydroxy-cyclohexanecarboxylic acid

chloroacetone

Downstream raw materials:

chloramphenicol

(1R,2R)-2-(2,2-dichloro-acetylamino)-1-(4-methylsulfanyl-phenyl)-propane-1,3-diol

(1RS,2RS)-2-(2,2-dichloro-acetylamino)-1-(4-methylsulfanyl-phenyl)-propane-1,3-diol

2,2-dichloro-N-{1,3-dihydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide

Refernces

• 1、 Dittmer,Fouty. "-". . p. 91,94. Retrieved 1964.
• 2、 Magid et al.. "". . p. 2999. Retrieved 1977.
• 3、 Korhummel, Claus,Hanack, Michael. "Studies on the Mechanism of an Olefination of Aldehydes to 1,1-Bis(trifluoromethyl)alkenes". . p. 2187 - 2192. Retrieved 2007/10/02.