934397-71-4 Usage
Description
3,5-Difluorobenzoic-d3 Acid, with the chemical formula C7D3F2O2, is an isotopically labeled research compound. It features two fluorine atoms at the 3rd and 5th positions on a benzene ring, with three deuterium atoms incorporated into the molecule. 3,5-Difluorobenzoic-d3 Acid is characterized by its stable isotope labeling, which allows for enhanced detection and tracking in various analytical techniques.
Uses
Used in Chemical Synthesis:
3,5-Difluorobenzoic-d3 Acid is used as a synthetic intermediate for the preparation of isotopically labeled compounds in organic chemistry. The incorporation of deuterium atoms provides a means to study the reaction kinetics and mechanisms, as well as to differentiate between isotopologues in mass spectrometry.
Used in Pharmaceutical Research:
In the pharmaceutical industry, 3,5-Difluorobenzoic-d3 Acid serves as a valuable tool for drug metabolism studies. Its stable isotope labeling aids in tracing the metabolic pathways and identifying metabolites, which is crucial for understanding the pharmacokinetics and pharmacodynamics of drug candidates.
Used in Environmental Analysis:
3,5-Difluorobenzoic-d3 Acid is employed as a tracer compound in environmental studies. Its isotopically labeled nature allows for the tracking of pollutants and contaminants in various ecosystems, providing insights into their distribution, transport, and fate.
Used in Analytical Chemistry:
3,5-Difluorobenzoic-d3 Acid is utilized as an internal standard in analytical chemistry. Its stable isotope labeling ensures accurate quantification and reliable comparison of samples in techniques such as liquid chromatography-mass spectrometry (LC-MS) and nuclear magnetic resonance (NMR) spectroscopy.
Check Digit Verification of cas no
The CAS Registry Mumber 934397-71-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,3,4,3,9 and 7 respectively; the second part has 2 digits, 7 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 934397-71:
(8*9)+(7*3)+(6*4)+(5*3)+(4*9)+(3*7)+(2*7)+(1*1)=204
204 % 10 = 4
So 934397-71-4 is a valid CAS Registry Number.
934397-71-4Relevant articles and documents
Secondary deuterium isotope effects on the acidity of carboxylic acids and phenols
Perrin, Charles L.,Dong, Yanmei
, p. 4490 - 4497 (2008/02/04)
Secondary deuterium isotope effects (IEs) on acidities have been accurately measured by an NMR titration method applicable to a mixture of isotopologues. Deuteration definitely decreases the acidity of carboxylic acids and phenols, by up to 0.031 in the ΔpK per D. For aliphatic acids, the IEs decrease as the site of deuteration becomes more distant from the OH, as expected, but a surprising result is that IEs in both phenol and benzoic acid do not decrease as the site of deuteration moves from ortho to meta to para. The experimental data are supported by ab initio computations, which, however, substantially overestimate the IEs. The discrepancy does not seem to be due to solvation. The IEs originate in isotope-sensitive vibrations whose frequencies and zero-point energies are lowered upon deprotonation. In the simplest case, formate, the key vibration can be recognized as the C-H stretch, which is weakened by delocalization of the oxygen lone pairs. For the aromatic acids, delocalization cannot account for the near constancy of IEs from ortho, meta, and para deuteriums, but the observed IEs are consistent with calculated vibrational frequencies and electron densities. Moreover, the ability of the frequency analysis to account for the IEs is evidence against an inductive origin.
