Dichloroacetate

Base Information

• Chemical Name: Dichloroacetate
• CAS No.: 13425-80-4
• Molecular Formula: C2H Cl2 O2
• Molecular Weight: 127.935
• DSSTox Substance ID: DTXSID40158610
• Nikkaji Number: J54.198B
• Wikidata: Q27077050
• Mol file: 13425-80-4.mol

Synonyms:Dichloroacetate;2,2-dichloroacetate;Dichloracetate;13425-80-4;Dichloroacetate ion;Dichloroacetic acid ion(1-);BRN 3903873;ACETIC ACID, DICHLORO-, ION(1-);DCA;2q8h;C2HCl2O2;2,2-bis(chloranyl)ethanoate;C2-H-Cl2-O2;GTPL4518;CHEBI:28240;DTXSID40158610;STL483470;NCGC00241105-01;A839686;Q27077050

Chemical Property of Dichloroacetate

Chemical Property:

• Vapor Pressure: 0.196mmHg at 25°C
• Boiling Point: 194°C at 760 mmHg
• Flash Point: 75.6°C
• PSA: 40.13000
• LogP: -0.46000
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.9353597
• Heavy Atom Count: 6
• Complexity: 55.1

Purity/Quality:

99% ^*data from raw suppliers

DICHLOROACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)[O-])(Cl)Cl
• Recent ClinicalTrials: Regulation of Brain Glucose Metabolism in Type 1 Diabetes

Technology Process of Dichloroacetate

There total 9 articles about Dichloroacetate 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: 65.0%

2,2,2-trichloroacetate (14357-05-2) → monochloroacetate (14526-03-5) + dichloroacetate ion (13425-80-4)

Guidance literature:

With tris(2,2’-bipyridine)ruthenium(II); ascorbate; In water; for 3h; pH=12.7; Irradiation;

DOI:10.1039/c9gc02069a

Reference yield:

dichloro-acetic acid (79-43-6) + N,N'-dimethylbenzylamine (103-83-3) → N,N-dimethylbenzylammonium ion (54061-38-0) + dichloroacetate ion (13425-80-4)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; Equilibrium constant; Rate constant;

Reference yield:

4-methylbenzhydryl dichloroacetate (1580541-47-4) → α-p-tolylbenzyl cation (42289-57-6) + dichloroacetate ion (13425-80-4)

Guidance literature:

With 2,6-dimethylpyridine; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; In ethanol; dichloromethane; water; at 25 ℃; Kinetics; Thermodynamic data;

DOI:10.1002/ejoc.201301574

upstream raw materials:

dichloro-acetic acid

N,N'-dimethylbenzylamine

dimethyl sulfoxide

dichloroacetic acid methyl ester

Downstream raw materials:

monochloroacetate

Glyoxilic acid

dichloro-acetic acid

N,N'-dimethylbenzylamine

Refernces

• 1、 Matic, Mirela,Denegri, Bernard,Kronja, Olga. "Solvolytic Behavior of Aliphatic Carboxylates". supporting information. p. 1477 - 1486. Retrieved 2015/10/05.
• 2、 Fialkov, Yu. Ya.,Bondarenko, E. S.. "PHYSICOCHEMICAL ANALYSIS AND THERMODYNAMICS OF THE EQUILIBRIA OF DIMETHYL SULFOXIDE-CARBOXYLIC ACID BINARY LIQUID SYSTEMS". . p. 735 - 739. Retrieved 2007/10/02.