BMRB

Biological Magnetic Resonance Data Bank


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

o-fluoroaniline

Graphical representations:

o-fluoroaniline image

Molecular Formula: C6 H6 N F

Natural Isotopic Abundance Mass: 111.1169432

Mono-Isotopic Molecular Masses:

  • C12N14: 111.0484273978
  • C13N14: 117.0685564246
  • C12N15: 112.045462291
  • C13N15: 118.0655913178

InCHi String: InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

canonical and isomeric SMILES: C1=CC=C(C(=C1)N)F

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-fluoroaniline

PUBCHEM iupac TRADITIONAL NAME
(2-fluorophenyl)amine

PubChem Substance (SID):   111677856   13193   85613102
PubChem Compound (CID):   9584
KEGG: Compound ID   C11010
CAS Registry IDs:   348-54-9
PDB Chemical Component   1AN
Miscellaneous Databases and IDs:   Sigma-Aldrich F3401_ALDRICH   ChEBI CHEBI:422230   NMRShiftDB 20033103   ZINC ZINC00157599   MMCD cq_07674   CAS 348-54-9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.