Marvin  05131015572D          

 11 11  0  0  0  0            999 V2000
   17.3777   -5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3777   -6.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0922   -4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632   -4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632   -6.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0922   -4.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9488   -6.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0922   -6.5280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8066   -5.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9488   -5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2343   -6.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <ID>
CHEBI:59472

> <NAME>
4-amino-2-chlorobenzoic acid

> <DEFINITION>
4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine.

> <STAR>
3

> <SYNONYM>
o-chloro-p-aminobenzoic acid; 2-chloro-p-aminobenzoic acid; 2-chloro-4-aminobenzoic acid

> <FORMULA>
C7H6ClNO2

> <MASS>
171.58100

> <MONOISOTOPIC_MASS>
171.00871

> <CHARGE>
0

> <SMILES>
Nc1ccc(C(O)=O)c(Cl)c1

> <INCHI>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

> <INCHIKEY>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2803668

> <CAS_REGISTRY_NUMBER>
2457-76-3

> <CHEMIDPLUS>
2457-76-3

> <NIST_CHEMISTRY_WEBBOOK>
2457-76-3

$$$$