BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Chloroacetic Acid

Graphical representations:

Chloroacetic Acid image

Molecular Formula: C2 H3 O2 Cl

Natural Isotopic Abundance Mass: 94.49702

Mono-Isotopic Molecular Masses:

  • C12N14: 93.9821570505
  • C13N14: 95.9888667261
  • C12N15: 93.9821570505
  • C13N15: 95.9888667261

InCHi String: InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-chloroacetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-chloroethanoic acid

PubChem Substance (SID):   85165162   2226   24892452
PubChem Compound (CID):   300
KEGG: Compound ID   C06755
CAS Registry IDs:   79-11-8   3926-62-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C19627_ALDRICH   ChEBI CHEBI:27869   ChemBank NCIOpen2_002217   HSDB 939   ChemIDplus 000079118   Caswell No. 179B   ChemSpider 16127826   EINECS 201-178-4   CCRIS 2117   NMRShiftDB 20068567   DTP/NCI 142   EPA Pesticide Chemical Code 279400   EPA DSSTox 901   NCGC NCGC00091473-01   ChemDB 4953986   Beilstein Handbook Reference 4-02-00-00474   NIST Chemistry WebBook 4171038827   MMCD cq_03901   MDL MFCD00002683

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.