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: C7H5OCl

Natural Isotopic Abundance Mass: 140.567

Mono-Isotopic Molecular Masses:

  • C12N14: 140.0028924926
  • C13N14: 147.0263763572
  • C12N15: 140.0028924926
  • C13N15: 147.0263763572

InChI string: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

PubChem Compound (CID): 7726
CAS Registry number: 104-88-1
EPA DSSTox: 30393
EINECS: 203-247-4
CCRIS: 857
KEGG Compound ID: C06648
ChemIDplus: 0000104881

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,