BMRB

Biological Magnetic Resonance Data Bank


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

4-Chlorocatechol

Graphical representations:

4-Chlorocatechol image

Molecular Formula: C6 H5 O2 Cl

Natural Isotopic Abundance Mass: 144.5557

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical and isomeric SMILES: C1=CC(=C(C=C1Cl)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-chlorobenzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
4-chloropyrocatechol

PubChem Substance (SID):   85165210   5525016   14709688
PubChem Compound (CID):   16496
KEGG: Compound ID   C02375
CAS Registry IDs:   2138-22-9
PDB Chemical Component   4CL
Miscellaneous Databases and IDs:   Sigma-Aldrich 148520_ALDRICH   ChEBI CHEBI:27772   ChemIDplus 002138229   ChemSpider 15638   EINECS 218-381-9   NMRShiftDB 20111971   NIST 1417701069   EPA DSSTox 2176   UM-BBD c0296   Beilstein Handbook Reference 4-06-00-05614   ChemDB 3969808

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.