Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phenyl Benzoate

Phenyl Benzoate synonyms

Phenyl benzoate; Benzoic acid phenyl ester


Graphical representations:

Phenyl benzoate image

View large 3D structure

Molecular Formula: C13 H10 O2

Natural Isotopic Abundance Mass: 198.2173

Mono-Isotopic Molecular Masses:

  • C12N14: 198.0680795652
  • C13N14: 211.1116924566
  • C12N15: 198.0680795652
  • C13N15: 211.1116924566

InChI String: InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

Canonical and Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2

Phenyl benzoate

PubChem Substance (SID):   111678072
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 93
Miscellaneous Databases and IDs:   n/a

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,