Biological Magnetic Resonance Data Bank

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

Phenylacetic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H8O2

Natural Isotopic Abundance Mass: 136.1479200000

Mono-Isotopic Molecular Masses:

  • C12N14: 136.052429501
  • C13N14: 144.079268203
  • C12N15: 136.052429501
  • C13N15: 144.079268203

InChI string: InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

IUPAC: 2-phenylacetic acid

PubChem Compound (CID): 999
KEGG Compound ID: C07086
CAS Registry number: 103-82-2 114-70-5 13005-36-2 52009-49-1 7188-16-1
ChEBI: 30745
EINECS: 203-148-6
HSDB: 5010
NSC: 125718
FEMA No.: 2878
Beilstein Handbook Reference: 4-09-00-01614

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,