Biological Magnetic Resonance Data Bank

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

Graphical representations:

Phenylacetic acid image

View large 3D structure

Molecular Formula: C8 H8 O2

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=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
2-phenylacetic acid

IUPAC systematic
2-phenylethanoic acid

PubChem Substance (SID):   85165031   150763   9297
PubChem Compound (CID):   999
KEGG: Compound ID   C07086
CAS Registry IDs:   103-82-2   114-70-5   13005-36-2   52009-49-1   7188-16-1
PDB Chemical Component   PAC
Miscellaneous Databases and IDs:   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.

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,