BMRB

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:

cis-3-chloroacrylic acid image

Molecular Formula: C3 H3 O2 Cl

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-

canonical SMILES: C(=CCl)C(=O)O

isomeric SMILES: C(=C/Cl)/C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(Z)-3-chloroprop-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(Z)-3-chloroacrylic acid

PubChem Substance (SID):   85165163   657290   480881
PubChem Compound (CID):   643794
KEGG: Compound ID   C06615
CAS Registry IDs:   1609-93-4   2345-61-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 177407_ALDRICH   ChemIDplus 001609934   ChemSpider 558892   EINECS 216-545-4   CCRIS 3547   NMRShiftDB 10017148   DTP/NCI 520953   NIST 2031968003   NIST Chemistry WebBook 2031968003   MMCD cq_03790   MDL MFCD00004368

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.