Benzoic-1,2,3,4,5,6-13C6 acid


Chemical Name: Benzoic-1,2,3,4,5,6-13C6 acid
CAS Number: 125945-98-4
Product Number: AG009DOY(AGN-PC-0PI5MH)
Synonyms:
MDL No:
Molecular Formula:
Molecular Weight:

Identification/Properties


Computed Properties
Molecular Weight:
128.077g/mol
XLogP3:
1.9
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
1
Exact Mass:
128.057g/mol
Monoisotopic Mass:
128.057g/mol
Topological Polar Surface Area:
37.3A^2
Heavy Atom Count:
9
Formal Charge:
0
Complexity:
104
Isotope Atom Count:
6
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
N/A
Signal Word:
UN#:
-
Hazard Statements:
-
Precautionary Statements:
Class:
-
Packing Group:
-

NMR Spectrum


Other Analytical Data


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Chemical Structure



Benzoic-ring-13C6 acid is a valuable compound in chemical synthesis due to its unique isotopic labeling with 13C atoms positioned specifically on the benzene ring of the molecule. This isotopic labeling can be utilized in various research and industrial applications to track the reaction pathways, determine the mechanism of chemical transformations, and elucidate the structures of complex molecules.In chemical synthesis, Benzoic-ring-13C6 acid can be employed as a tracer to monitor the movement and transformation of carbon atoms within a molecule during a reaction. The incorporation of 13C atoms at specific positions on the benzene ring allows for precise monitoring of carbon-carbon bond formation, rearrangement, and cleavage processes. This isotopically labeled compound can provide crucial insights into the reaction kinetics, intermediates formed, and stereochemistry of the products generated.Furthermore, Benzoic-ring-13C6 acid can serve as a starting material for the synthesis of labeled organic molecules, pharmaceuticals, and agrochemicals. The isotopically labeled carbon atoms can be selectively transferred to other functional groups or molecular scaffolds through various synthetic transformations, enabling the production of isotopically enriched compounds for use in metabolic studies, drug development, and materials science.Overall, the strategic placement of 13C isotopes on the benzene ring of Benzoic-ring-13C6 acid offers a powerful tool for chemists and researchers to probe complex chemical reactions, unravel reaction mechanisms, and design new compounds with enhanced properties and functionalities.