Dichloroacetic acid

Base Information

• Chemical Name: Dichloroacetic acid
• CAS No.: 79-43-6
• Deprecated CAS: 42428-47-7
• Molecular Formula: C2H2Cl2O2
• Molecular Weight: 128.943
• Hs Code.: 2915400090
• European Community (EC) Number: 201-207-0,685-797-9,694-300-4
• ICSC Number: 0868
• NSC Number: 2654
• UN Number: 1764
• UNII: 9LSH52S3LQ
• DSSTox Substance ID: DTXSID2020428
• Nikkaji Number: J2.834G
• Wikipedia: Dichloroacetic_acid
• Wikidata: Q412845
• RXCUI: 155021
• Metabolomics Workbench ID: 1756
• ChEMBL ID: CHEMBL13960
• Mol file: 79-43-6.mol

Synonyms:Acid, Bichloroacetic;Acid, Dichloroacetic;Bichloroacetic Acid;Dichloroacetate, Potassium;Dichloroacetate, Sodium;Dichloroacetic Acid;Potassium Dichloroacetate;Sodium Dichloroacetate

Chemical Property of Dichloroacetic acid

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Melting Point: 9-11 °C(lit.)
• Refractive Index: 1.4653-1.4673
• Boiling Point: 193.999 °C at 760 mmHg
• Flash Point: 75.552 °C
• PSA: 37.30000
• Density: 1.626 g/cm³
• LogP: 0.87470
• Water Solubility.: soluble
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 127.9431847
• Heavy Atom Count: 6
• Complexity: 60.6
• Transport DOT Label: Corrosive

Purity/Quality:

99% GC ^*data from raw suppliers

Safty Information:

• Pictogram(s): C,N
• Hazard Codes: C:Corrosive;;
• Statements: R35:; R50:
• Safety Statements: S26:; S45:; S61:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: C(C(=O)O)(Cl)Cl
• Recent ClinicalTrials: Study of DCA (Dichloroacetate) in Combination With Cisplatin and Definitive Radiation in Head and Neck Carcinoma
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: Corrosive. The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion. Inhalation of the vapour may cause lung oedema. Exposure could cause death. Medical observation is indicated.

Technology Process of Dichloroacetic acid

There total 122 articles about Dichloroacetic acid 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:

4-nitrophenyl 2,2-dichloroacetate (780-32-5) → dichloro-acetic acid (79-43-6) + 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0)

Guidance literature:

With water; In ethanol; at 25 ℃; Kinetics; Mechanism; other solvents and salts;

Reference yield:

Trichloroethylene (79-01-6) → phosgene (75-44-5) + dichloro-acetic acid (79-43-6) + chloroform (67-66-3,8013-54-5) + pentachloroethane (76-01-7) + carbon dioxide (124-38-9,18923-20-1)

Guidance literature:

With oxygen; titanium(IV) oxide; for 5h; UV-irradiation; Flow reactor;

DOI:10.1016/j.jphotochem.2019.03.037

Reference yield:

Trichloroethylene (79-01-6) → phosgene (75-44-5) + dichloro-acetic acid (79-43-6) + chloroform (67-66-3,8013-54-5) + pentachloroethane (76-01-7) + carbon dioxide (124-38-9,18923-20-1) + chloral (75-87-6)

Guidance literature:

With oxygen; for 5h; Wavelength; Irradiation; Flow reactor;

DOI:10.1016/j.jphotochem.2019.03.037

upstream raw materials:

pyrrole

dichloroacethyl chloride

3,5-dihydroxyphenol

1,1,2,2-tetrachloroethylene

Downstream raw materials:

quinoline hydrochloride

dichloroacetic acid methyl ester

dichloroacethyl chloride

2-methyl-but-2-ene

Refernces

An Evaluation of Certain Chain-Extended Analogues of 9-β-D-Arabinofuranosyladenine for Antiviral and Cardiovascular Activity

10.1021/jm00364a033

The research aimed to synthesize and test nucleoside derivatives modified and chain-extended at the 5'-position for their biological activity, particularly against herpes simplex virus type 1 and their effects on coronary vasodilation. The study concluded that while none of the compounds showed marked antiviral activity, compounds 7 and 8 exhibited some selectivity against the virus. Additionally, compounds 5 and 8 showed weak coronary vasodilation effects in dogs. The chemicals used in the process included various nucleoside derivatives such as M-benz-amido-9-(2,3-di-O-benzoyl-~-~-arabino-pentodialdo-1,4-furanosyl)adenine and its analogues, as well as reagents like N,N'-dicyclohexylcarbodiimide, dichloroacetic acid, (carbethoxymethylene)triphenylphosphorane, and lithium aluminum hydride, among others, for the synthesis and biological evaluations of these compounds.

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