Marvin  06061310042D          

  6  5  0  0  0  0            999 V2000
   11.9276   -5.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2131   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2131   -4.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -6.2916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <ID>
CHEBI:73963

> <NAME>
2-chloroacrylic acid

> <DEFINITION>
A chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine.

> <STAR>
3

> <SYNONYM>
alpha-chloroacrylic acid; 2-chloro-2-propenoic acid

> <IUPAC_NAME>
2-chloroprop-2-enoic acid

> <FORMULA>
C3H3ClO2

> <MASS>
106.50800

> <MONOISOTOPIC_MASS>
105.98216

> <CHARGE>
0

> <SMILES>
OC(=O)C(Cl)=C

> <INCHI>
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)

> <INCHIKEY>
SZTBMYHIYNGYIA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
598-79-8

> <REAXYS_REGISTRY_NUMBER>
1098503

> <CHEMIDPLUS>
598-79-8

> <NIST_CHEMISTRY_WEBBOOK>
598-79-8

> <PUBMED_CITATION>
15781461; 22752160; 2894957; 8434917

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