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:


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Molecular Formula: C6H5O2Cl

Natural Isotopic Abundance Mass: 144.5557

Mono-Isotopic Molecular Masses:

  • C12N14: 143.9978071147
  • C13N14: 150.0179361415
  • C12N15: 143.9978071147
  • C13N15: 150.0179361415

InChI string: InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H

PubChem Compound (CID): 301
CAS Registry number: 140627-31-2 68103-34-4 134900-92-8 615-67-8
Sigma-Aldrich: 45384_RIEDEL
ChEBI: CHEBI:27675
HSDB: 2766
ChemIDplus: 000615678
ChemSpider: 295
EINECS: 210-442-8
NMRShiftDB: 20025921
ZINC: ZINC00404794
UM-BBD: c0544
KEGG Compound ID: C06601
Beilstein Handbook Reference: 4-06-00-05767
ChemDB: 6682534
NIST Chemistry WebBook: 454627879

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,