Marvin  09270616152D          

  7  7  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  6  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <ID>
CHEBI:28097

> <NAME>
chlorobenzene

> <DEFINITION>
The simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3623; CHEBI:23131

> <SYNONYM>
Phenyl chloride; PhCl; Monochlorobenzene; Monochlorbenzol; chlorobenzene; Chlorobenzene; Benzene chloride

> <IUPAC_NAME>
chlorobenzene

> <FORMULA>
C6H5Cl

> <MASS>
112.55660

> <MONOISOTOPIC_MASS>
112.00798

> <CHARGE>
0

> <SMILES>
Clc1ccccc1

> <INCHI>
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

> <INCHIKEY>
MVPPADPHJFYWMZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
605632

> <CAS_REGISTRY_NUMBER>
108-90-7

> <GMELIN_REGISTRY_NUMBER>
26704

> <REAXYS_REGISTRY_NUMBER>
605632

> <CHEMIDPLUS>
108-90-7

> <KEGG_COMPOUND_ACCESSION>
C06990

> <METACYC_ACCESSION>
CHLOROBENZENE

> <NIST_CHEMISTRY_WEBBOOK>
108-90-7

> <PDBECHEM_ACCESSION>
8CL

> <WIKIPEDIA_ACCESSION>
Chlorobenzene

> <PUBMED_CITATION>
23360185; 23957149; 24341791

$$$$