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:


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Molecular Formula: C2H3O2Cl

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)

PubChem Compound (CID): 300
CAS Registry number: 79-11-8 3926-62-3
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
KEGG Compound ID: C06755
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,