18133-57-8

Basic information

• Product Name: (4-chlorophenyl) 2,2-dichloroacetate
• Synonyms: (4-chlorophenyl) 2,2-dichloroacetate
• CAS NO: 18133-57-8
• Molecular Formula: C₈H₅Cl₃O₂
• Molecular Weight: 0
• Mol File: 18133-57-8.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 283.2°Cat760mmHg
• Flash Point: 118.7°C
• Appearance: /
• Density: 1.476g/cm³
• Vapor Pressure: 0.0032mmHg at 25°C
• Refractive Index: 1.556
• CAS DataBase Reference: (4-chlorophenyl) 2,2-dichloroacetate(CAS DataBase Reference)
• NIST Chemistry Reference: (4-chlorophenyl) 2,2-dichloroacetate(18133-57-8)
• EPA Substance Registry System: (4-chlorophenyl) 2,2-dichloroacetate(18133-57-8)

Safety Data

• Hazardous Substances Data: 18133-57-8(Hazardous Substances Data)

Usage

Description

(4-chlorophenyl) 2,2-dichloroacetate is a chemical compound characterized by the molecular formula C8H5Cl3O2. It is a derivative of dichloroacetate, featuring a 4-chlorophenyl group attached to the carbon atom. (4-chlorophenyl) 2,2-dichloroacetate is widely utilized in the fields of organic synthesis and pharmaceutical research, serving as a fundamental building block for the development of other chemicals and exploring its potential medicinal properties. Despite its applications, it is crucial to handle (4-chlorophenyl) 2,2-dichloroacetate with caution due to its potential health and safety risks if mismanaged.

Uses

Used in Organic Synthesis:
(4-chlorophenyl) 2,2-dichloroacetate is employed as a key building block in the organic synthesis industry. Its unique structure allows for the creation of a variety of other chemicals, making it a valuable component in the development of novel compounds.
Used in Pharmaceutical Research:
In the pharmaceutical industry, (4-chlorophenyl) 2,2-dichloroacetate is used for its potential medicinal properties. Researchers investigate its characteristics to understand how it can be harnessed for therapeutic applications, potentially leading to the discovery of new drugs and treatments.

InChI:InChI=1/C8H5Cl3O2/c9-5-1-3-6(4-2-5)13-8(12)7(10)11/h1-4,7H

Upstream product

• 14112-49-3 Dichlor-dichlorphosphono-essigsaeure-chlorid 
• 106-48-9 4-chloro-phenol 
• 31582-70-4 4-chlorophenyl trichloroacetate 

Downstream Products

• 31804-07-6 Diethyl 1-(p-chlorphenoxy)-2-chlorvinylphosphat 
• 79-43-6 dichloro-acetic acid 
• 106-48-9 4-chloro-phenol 

Relevant articles and documents

CuCl/bpy-promoted unusual Z-stereoselective synthesis of trichloroacetic acid phenyl ester for Hirshfeld surface analysis and DFT study

A trichloromethyl ester devoid of suitably substituted C[dbnd]C bond, any leaving group or a H-atom at the β-position to the radical, which are otherwise known for ATRA/ATRC, 1,2-rearrangement/fragmentation or simple 1,2-H shift respectively, in a reaction of trichloro-acetic acid phenyl ester with 2 mol equiv CuCl/bpy in reflux DCE or benzene under inert N2 condition resulted to stereoselective synthesis of Z-2,3-dichloro-but-2-enedioic acid diphenyl ester and/or formation of reductive de-chlorination side product. The Z-stereochemistry of the product was confirmed by X-ray diffraction spectroscopy of Z-2,3-dichloro-but-2-enedioic acid dinaphthalen-1-yl ester which crystalizes in monoclinic system of P21/c symmetry elements. Hirshfeld surface analysis of experimentally established structure of Z-2,3-dichloro-but-2-enedioic acid diphenyl ester unrevealed the intermolecular interactions showing both H-bonding and short contacts. The stereochemistry was also interpreted computationally using Density Functional Theory at B3LYP/6-311G(d,p) level of theory. The calculated energies, energy gap and balance between the electrostatic potential on the molecular surface were computed which revealed unusual formation of less stable Z-isomer.