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Dichloroacetate

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Identification
Molecular formula
C2HCl2O2
CAS number
2156-56-1
IUPAC name
[2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate
State
State

At room temperature, dichloroacetate is typically in a solid state, given its relatively low melting point, but can exist as a liquid depending on the ambient conditions.

Melting point (Celsius)
19.00
Melting point (Kelvin)
292.20
Boiling point (Celsius)
159.50
Boiling point (Kelvin)
432.70
General information
Molecular weight
128.94g/mol
Molar mass
128.9420g/mol
Density
1.5625g/cm3
Appearence

Dichloroacetate is typically a colorless to off-white crystalline solid. It has a mild, acidic odor. When in liquid form, it can appear as a clear to slightly hazy liquid.

Comment on solubility

Solubility of 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate

The solubility of 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate is influenced by several factors due to its complex chemical structure. This compound features a dichloroacetate group and a sulfonyl phenyl ring which contribute to its solubility characteristics.

Factors Affecting Solubility:

  • Polarity: The presence of chloride atoms and a sulfonyl group contributes to the overall polarity of the molecule, which can enhance its solubility in polar solvents.
  • Hydrogen Bonding: The potential for hydrogen bonding in the structure may facilitate solubility in aqueous environments.
  • Temperature: Like many organic compounds, solubility may increase with temperature, allowing for greater interaction with the solvent.
  • Solvent Choice: The compound is likely more soluble in organic solvents such as dimethyl sulfoxide (DMSO) or ethanol than in water due to its hydrophobic nature from the phenyl groups.

In summary, while 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate shows the potential for good solubility in polar organic solvents, it may experience limited solubility in strictly aqueous solutions. As always, experimental determination under varied conditions is essential for precise assessment.

Interesting facts

Interesting Facts about 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate

The compound 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate is a fascinating entity in the field of organic synthesis and pharmacology. Here are some intriguing aspects to consider:

  • Application in Drug Development: This compound structure suggests potential pharmacological applications, particularly in the development of pharmaceuticals targeting specific biological pathways. The presence of a sulfonyl group can enhance the biological activity.
  • Potential as a Herbicide: Due to its dichloroacetate moiety, this compound could also hold promise in agricultural applications, particularly in herbicide formulation, where selective toxicity towards unwanted plants is essential.
  • Chirality and Stereoisomerism: The configuration of the dichloroethyl group creates opportunities for exploring different stereoisomers, which can exhibit markedly different biological activities. This emphasizes the importance of stereochemistry in drug efficacy.
  • Environmental Considerations: Compounds with chlorine substituents are often scrutinized for their environmental impact. Understanding their degradation pathways is essential for assessing their ecological footprint.
  • Mechanistic Insights: The reaction mechanisms involving this compound can offer insights into electrophilic additions and nucleophilic substitutions, making it a great subject for studies in reaction kinetics and mechanisms.

In summary, 2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloro-ethyl] 2,2-dichloroacetate showcases a variety of potential applications and poses interesting questions for further research, making it a valuable substance for scientists and students alike.

Synonyms
M & B 5472
BRN 2824312
DTXSID40190035
DTXCID50112526
[2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloroethyl] 2,2-dichloroacetate