3974-99-0

Basic information

• Product Name: isopropyl trichloroacetate
• Synonyms: isopropyl trichloroacetate;Trichloroacetic acid 1-methylethyl ester;1-Methylethyl trichloroacetate;Acetic acid, trichloro-, 1-methylethyl ester;Acetic acid, trichloro-, isopropyl ester (6ci,7ci,8ci);Ai3-32469;Caswell no. 513;Einecs 223-604-8
• CAS NO: 3974-99-0
• Molecular Formula: C₅H₇Cl₃O₂
• Molecular Weight: 205.46688
• EINECS: 223-604-8
• Mol File: 3974-99-0.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 295.07°C (rough estimate)
• Flash Point: 63.1°C
• Appearance: /
• Density: 1.2911
• Vapor Pressure: 0.943mmHg at 25°C
• Refractive Index: 1.4428 (estimate)
• CAS DataBase Reference: isopropyl trichloroacetate(CAS DataBase Reference)
• NIST Chemistry Reference: isopropyl trichloroacetate(3974-99-0)
• EPA Substance Registry System: isopropyl trichloroacetate(3974-99-0)

Safety Data

• Hazardous Substances Data: 3974-99-0(Hazardous Substances Data)

Usage

General Description

Isopropyl trichloroacetate is a chemical compound with the molecular formula C5H7Cl3O2. It is a colorless, volatile liquid with a fruity odor. Isopropyl trichloroacetate is often used as a solvent in the production of perfumes and other fragrance products. It can also be used as a reagent in organic synthesis, particularly in the production of pharmaceuticals and agricultural chemicals. However, it is important to handle isopropyl trichloroacetate with care, as it is flammable and can be harmful if inhaled or ingested. Additionally, it may have environmental and health hazards, and proper safety precautions should be taken when working with this chemical.

InChI:InChI=1/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

Upstream product

• 67-63-0 isopropyl alcohol 
• 76-03-9 trichloroacetic acid 
• 187737-37-7 propene 
• 7637-07-2 boron trifluoride 
• 116-16-5 1,1,1,3,3,3-hexachloro-propan-2-one 

Downstream Products

• 98-82-8 Isopropylbenzene 
• 727652-80-4 2-chloro-2-cyclohexyl-prop-2-enoic acid isopropyl ester 
• 100-18-5 1,4-bis(1-methylethyl)benzene 
• 141-79-7 4-methyl-pent-3-en-2-one 
• 67-64-1 acetone 
• 67-63-0 isopropyl alcohol 
• 76-03-9 trichloroacetic acid 
• 29804-83-9 2-(1-Hydroxy-cyclohexyl)-2,2-dichlor-essigsaeure-isopropylester 

Relevant articles and documents

Findings supporting the natural formation of trichloroacetic acid in soil

The concentrations of trichloroacetic acid (TCAA) in soil and of chlorinated solvents in soil air from simultaneously taken samples from four sites are presented. The data show that there is a significant positive correlation between the concentrations of TCAA and chloroform - but not between TCAA and other chlorinated solvents - in soil. The calculated half-life of TCAA shows that the contribution of decarboxylation to the chloroform concentration in soil is negligible. Since TCCA and chloroform were found to be formed from humic acids in the chloroperoxidase (CPO)-mediated reaction and CPO activity has been detected in soil, the observed correlation between the concentrations of TCAA and chloroform provides novel support for the hypothesis that TCAA is formed naturally in soil.

Neutral Trichloroacetylations of Alcohols by Hexachloroacetone

The addition of simple alcohols in hexachloroacetone (HCA) in the presence of strong hydrogen bond acceptors (e.g., dimethylformamide) results in a high yield of the corresponding trichloroacetate (via a haloform reaction scheme).The trichloroacetylation reactions are carried out under neutral conditions, and the resultant ester can easily be separated from the reaction mixture via extraction/distillation procedures.Kinetic evidence demonstrates that the trichloroacetylation of alcohols by HCA is a stereoselective process, and further studies suggest that the catalytic role of the acceptors is of a hydrogen bonding nature.