Biological Magnetic Resonance Data Bank

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

P-fluorobenzoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C7H5O2F

Natural Isotopic Abundance Mass: 140.1118032

Mono-Isotopic Molecular Masses:

  • C12N14: 140.0273576047
  • C13N14: 147.0508414693
  • C12N15: 140.0273576047
  • C13N15: 147.0508414693

InChI string: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

PubChem Compound (CID): 9973
CAS Registry number: 456-22-4
ChEBI: CHEBI:20364
KEGG Compound ID: C02371
NMRShiftDB: 20096869
ChemDB: 4115624
NIST Chemistry WebBook: 2618267991
MMCD: cq_01484
MDL: MFCD00002530

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,