BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-Acetylphenylboronic Acid

3-Acetylphenylboronic Acid synonyms

3-Acetylphenylboronic acid; (3-acetylphenyl)boronic acid

Wikipedia:

Graphical representations:

3-Acetylphenylboronic acid image

View large 3D structure

Molecular Formula: C8 H9 B O3

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

canonical and isomeric SMILES: B(C1=CC(=CC=C1)C(=O)C)(O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3-acetylphenyl)boronic acid

PUBCHEM iupac SYSTEMATIC NAME
(3-ethanoylphenyl)boronic acid

PubChem Substance (SID):   144080961   84981617   24870685
PubChem Compound (CID):   2734310
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 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.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773