BMRB

Biological Magnetic Resonance Data Bank


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

2-Chlorobenzoic Acid

Graphical representations:

2-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:

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

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

PubChem Substance (SID):   85165132   11076536   24848210
PubChem Compound (CID):   8374
KEGG: Compound ID   C02357
CAS Registry IDs:   7250-60-4   118-91-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CCRIS 5993   ChemIDplus 000118912   ChEBI CHEBI:30793   NIST 2387034968   EPA DSSTox 4771   EINECS 204-285-4   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.