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-Chlorophenylacetate

Graphical representations:

4-Chlorophenylacetate image

Molecular Formula: C8 H7 O2 Cl

Natural Isotopic Abundance Mass: 170.59298

Mono-Isotopic Molecular Masses:

  • C12N14: 170.0134571789
  • C13N14: 178.0402958813
  • C12N15: 170.0134571789
  • C13N15: 178.0402958813

InCHi String:

canonical and isomeric SMILES: C1=CC(=CC=C1CC(=O)O)Cl

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

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

PubChem Substance (SID):   85165187   46516665   5975
PubChem Compound (CID):   15880
KEGG: Compound ID   C03077
CAS Registry IDs:   1878-66-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 139262_ALDRICH   ChEBI CHEBI:30749   ChemIDplus 001878666   ChemSpider 13853446   EINECS 217-521-6   NMRShiftDB 20040350   BindingDB 16427   Beilstein Handbook Reference 4-09-00-01675   ChemDB 4260052   NIST Chemistry WebBook 2065641510

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.