69105-00-6 | TrifluoroMethoxyacetic Acid

CAS:69105-00-6 | TrifluoroMethoxyacetic Acid,Description

2-(Trifluoromethoxy)acetic acid, also known by its IUPAC name 2-(trifluoromethoxy)acetic acid, is a compound with the molecular formula C3H3F3O3. It has a molecular weight of 144.05 g/mol. The compound is also known by other names such as trifluoromethoxyacetic acid and (trifluoromethoxy)acetic acid.

Molecular Structure Analysis

The InChI code for 2-(Trifluoromethoxy)acetic acid is InChI=1S/C3H3F3O3/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8). The Canonical SMILES representation is C(C(=O)O)OC(F)(F)F. These representations provide a detailed view of the molecular structure of the compound.

Chemical Reactions Analysis

Trifluoromethoxylation reactions have made major breakthroughs in recent years, greatly promoting the development of trifluoromethoxy chemistry. Nucleophilic trifluoromethoxylation of alkyl halides with (E)-O-trifluoromethyl-benzaldoximes (TFBO) as a trifluoromethoxylation reagent has been demonstrated.

Physical And Chemical Properties Analysis

The compound has a computed XLogP3-AA value of 0.9, indicating its lipophilicity. It has one hydrogen bond donor and six hydrogen bond acceptors. The compound has a topological polar surface area of 46.5 Ų. The exact mass and monoisotopic mass of the compound are both 144.00342844 g/mol.

Scientific Research Applications

Application Summary

“2-(Trifluoromethoxy)acetic acid” is used in the analysis of volatile organic acids and fatty acids. This analysis is required in food, flavors, alcoholic beverages, and other industries. In life science research, laboratories routinely analyze the profiles of the fatty acids extracted from bacterial culture media to identify the bacteria. Short-chain organic acids (C2 to C7) are also regularly monitored for anaerobic or aerobic digestion in fermentations.

Methods of Application

The analysis can be done using a combination of headspace/GC or liquid-liquid extraction followed by GC analysis. The most common method is by direct injection of the acids in water. Underivatized volatile organic acids are difficult to quantify by GC because these highly polar compounds interact strongly with any active sites on the column, resulting in tailing or poorly resolved peaks that can make quantitation difficult at low levels. For some acids, adsorption can become irreversible.

Results or Outcomes

The DB-FATWAX Ultra Inert GC column has excellent stability to repeated injections of aqueous matrices. Compared with acid-modified wax columns such as the Agilent J&W DB-FFAP GC column, DB-FATWAX UI columns provide comparable or better peak shape for short-chain volatile organic acids. The results indicate that DB-FATWAX UI provides superior inertness, thermal stability, and retention time reproducibility compared to other commercially available WAX columns for the analysis of underivatized volatile organic acids and free fatty acids.

“2-(Trifluoromethoxy)acetic acid” is a liquid compound with the molecular formula C3H3F3O3 . It’s used in various scientific fields due to its unique properties. It’s important to note that the handling and use of this compound should be done with care, as it has certain hazard statements associated with it.

“2-(Trifluoromethoxy)acetic acid” is a liquid compound with the molecular formula C3H3F3O3 . It’s used in various scientific fields due to its unique properties. It’s important to note that the handling and use of this compound should be done with care, as it has certain hazard statements associated with it.

Safety And Hazards

The compound is considered hazardous according to the 2012 OSHA Hazard Communication Standard. It is flammable and may cause severe skin burns and eye damage. It may also cause respiratory irritation.

Future Directions

The development of new reagents and strategies for direct trifluoromethoxylation, including the synthesis of compounds like 2-(Trifluoromethoxy)acetic acid, is a significant area of research. The reagent 4 is consequently a new building block for the introduction of a trifluoromethoxy moiety.

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