Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C6H5Cl

Natural Isotopic Abundance Mass: 112.5569

Mono-Isotopic Molecular Masses:

  • C12N14: 112.0079778705
  • C13N14: 118.0281068973
  • C12N15: 112.0079778705
  • C13N15: 118.0281068973

InChI string: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

PubChem Compound (CID): 7964
CAS Registry number: 108-90-7
ChEBI: CHEBI:28097
KEGG Compound ID: C06990
NMRShiftDB: 20036224
NIST: 3700541277

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,