Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-Acetylphenylboronic Acid

3_acetylphenylboronic_acid synonyms

(3-acetylphenyl)boronic acid


Graphical representations:


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Molecular Formula: C8H9BO3

Natural Isotopic Abundance Mass: 163.96626

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0644746552
  • C13N14: 172.0913133576
  • C12N15: 164.0644746552
  • C13N15: 172.0913133576

InChI string: InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3

PubChem Compound (CID): 2734310
CAS Registry number: 204841-19-0
MMCD: cq_10494
MDL number: MFCD01074678
Sigma-Aldrich: 470813_ALDRICH
NMRShiftDB: 20208061

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,