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-Chlorobenzoic Acid

Graphical representations:

4-Chlorobenzoic acid image

Molecular Formula: C7 H5 O2 Cl

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)

canonical and isomeric SMILES: C1=CC(=CC=C1C(=O)O)Cl

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-chlorobenzoic acid

PubChem Substance (SID):   85165227   840558   5412
PubChem Compound (CID):   6318
KEGG: Compound ID   C02370
CAS Registry IDs:   3686-66-6   74-11-3   15516-76-4
PDB Chemical Component   174
Miscellaneous Databases and IDs:   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   Beilstein Handbook Reference 4-09-00-00973   ChemDB 4260445   NIST Chemistry WebBook 1958754041

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.