BMRB

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:

p-fluorobenzoic acid image

Molecular Formula: C7 H5 O2 F

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)

canonical and isomeric SMILES: C1=CC(=CC=C1C(=O)O)F

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-fluorobenzoic acid

PubChem Substance (SID):   111677870   22389307   10523323
PubChem Compound (CID):   9973
KEGG: Compound ID   C02371
CAS Registry IDs:   456-22-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:20364   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.