Isopropyl dichloroacetate

Base Information

• Chemical Name: Isopropyl dichloroacetate
• CAS No.: 25006-60-4
• Molecular Formula: C5H8 Cl2 O2
• Molecular Weight: 171.023
• Hs Code.: 2915400090
• European Community (EC) Number: 246-561-7
• DSSTox Substance ID: DTXSID10179711
• Nikkaji Number: J236.028D
• Wikidata: Q83050240
• Mol file: 25006-60-4.mol

Synonyms:Isopropyl dichloroacetate;25006-60-4;propan-2-yl 2,2-dichloroacetate;Acetic acid, dichloro-, 1-methylethyl ester;EINECS 246-561-7;SCHEMBL3678091;DTXSID10179711;dichloro-acetic acid isopropyl ester;MFCD17013424;Acetic acid, dichloro-, isopropyl ester

Chemical Property of Isopropyl dichloroacetate

Chemical Property:

• Vapor Pressure: 1.75mmHg at 25°C
• Refractive Index: 1.4328 (estimate)
• Boiling Point: 166.8°Cat760mmHg
• Flash Point: 60.1°C
• PSA: 26.30000
• Density: 1.238g/cm³
• LogP: 1.74170
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 169.9901349
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)C(Cl)Cl

Technology Process of Isopropyl dichloroacetate

There total 6 articles about Isopropyl 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: 96.0%

dichloro-acetic acid (79-43-6) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl dichloroacetate (25006-60-4)

Guidance literature:

With sulfuric acid; at 100 ℃; for 26h;

DOI:10.1016/j.bioorg.2013.11.006

Reference yield: 87.0%

→ isopropyl dichloroacetate (25006-60-4)

Guidance literature:

Reference yield: 80.1%

pentachloroacetone (1768-31-6) + isopropyl alcohol (67-63-0,8013-70-5) → chloroform (67-66-3,8013-54-5) + isopropyl dichloroacetate (25006-60-4)

Guidance literature:

With triethylamine; Heating;

upstream raw materials:

dichloro-acetic acid

propene

isopropyl alcohol

dichloroacethyl chloride

Downstream raw materials:

C₂₆H₃₅ClO₄Si

isopropyl 7-(tert-butyldiphenylsilyloxy)-2-(diethoxyphosphonomethenyl)heptanoate

isopropyl 7-(tert-butyldiphenylsilyloxy)-2-(diethoxyphosphonomethenyl)heptanoate

isopropyl 7-(tert-butyldiphenylsilyloxy)-2-oxoheptanoate

Refernces

• 1、 Walker, Scott R.,Jiao, Wanting,Parker, Emily J.. "Synthesis and evaluation of dual site inhibitors of 3-deoxy-d-arabino- heptulosonate 7-phosphate synthase". supporting information; experimental part. p. 5092 - 5097. Retrieved 2011/10/09.
• 2、 Khaskin, I. G.,Migaichuk, I. V.. "PREPARATION OF ALIPHATIC ESTERS OF DICHLOROACETIC ACID FROM PENTACHLOROACETONE". . p. 896 - 899. Retrieved 2007/10/02.