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-chlorophenoxyacetic Acid

Graphical representations:

4-chlorophenoxyacetic acid image

Molecular Formula: C8 H7 O3 Cl

Natural Isotopic Abundance Mass: 186.59238

Mono-Isotopic Molecular Masses:

  • C12N14: 186.008371801
  • C13N14: 194.0352105034
  • C12N15: 186.008371801
  • C13N15: 194.0352105034

InCHi String:

Canonical and Isomeric SMILES: C1=CC(=CC=C1OCC(=O)O)Cl

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(4-chlorophenoxy)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(4-chlorophenoxy)ethanoic acid

PubChem Substance (SID):   10505893   26676107   9299
PubChem Compound (CID):   26229
KEGG: Compound ID   C07088
CAS Registry IDs:   122-88-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C0413_SIGMA   ChEBI CHEBI:1808   NIST Chemistry WebBook 3281418328   MMCD cq_04161   MDL MFCD00004305

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.