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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Phenylacetic Acid
Phenylacetic_acid synonyms
AI3-08920; Acetic acid, phenyl-; Phenylacetic acid; Phenyllacetic acid; alpha-Toluic acid; 2-Phenylacetic acid; Benzenacetic acid; Kyselina fenyloctova [Czech]; Phenylacetate; Phenylethanoic acid; Benzylformic 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): 999KEGG 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, https://www.nature.com/articles/sdata201773)