Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2-Chlorobenzoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C7H5O2Cl

Natural Isotopic Abundance Mass: 156.5664

Mono-Isotopic Molecular Masses:

  • C12N14: 155.9978071147
  • C13N14: 163.0212909793
  • C12N15: 155.9978071147
  • C13N15: 163.0212909793

InChI string: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

PubChem Compound (CID): 8374
CAS Registry number: 7250-60-4 118-91-2
CCRIS: 5993
ChemIDplus: 000118912
ChEBI: CHEBI:30793
NIST: 2387034968
EPA DSSTox: 4771
EINECS: 204-285-4
KEGG Compound ID: C02357
HSDB: 6017
NMRShiftDB: 20097205
Sigma-Aldrich: 135577_ALDRICH
Beilstein Handbook Reference: 4-27-00-07875

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,