Biological Magnetic Resonance Data Bank

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

Cis-3-chloroacrylic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C3H3O2Cl

Natural Isotopic Abundance Mass: 106.50772

Mono-Isotopic Molecular Masses:

  • C12N14: 105.9821570505
  • C13N14: 108.9922215639
  • C12N15: 105.9821570505
  • C13N15: 108.9922215639

InChI string: InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-

PubChem Compound (CID): 643794
CAS Registry number: 1609-93-4 2345-61-1
Sigma-Aldrich: 177407_ALDRICH
ChemIDplus: 001609934
ChemSpider: 558892
EINECS: 216-545-4
CCRIS: 3547
NMRShiftDB: 10017148
DTP/NCI: 520953
NIST: 2031968003
KEGG Compound ID: C06615
NIST Chemistry WebBook: 2031968003
MMCD: cq_03790
MDL: MFCD00004368

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,