Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-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/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

PubChem Compound (CID): 6318
CAS Registry number: 3686-66-6 74-11-3 15516-76-4
Sigma-Aldrich: 135585_ALDRICH
ChEBI: CHEBI:30747
HSDB: 6019
ChemIDplus: 000074113
ChemSpider: 15211345
MMDB: 28651.3
EINECS: 200-805-9
CCRIS: 5994
NMRShiftDB: 20036251
EPA DSSTox: 4772
DrugBank: DB03728
KEGG Compound ID: C02370
Beilstein Handbook Reference: 4-09-00-00973
ChemDB: 4260445
NIST Chemistry WebBook: 1958754041
PDB Compound ID: 174

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,