Marvin  09020911432D          

 16 16  0  0  0  0            999 V2000
   11.9887   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887   -5.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598   -5.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031   -4.5246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.4177   -4.9371    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7031   -3.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -6.9996    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5598   -7.4121    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9886   -7.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -3.6996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -4.5246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8452   -3.6996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1308   -4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  1  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  4 10  1  0  0  0  0
  3 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
  5 14  1  0  0  0  0
M  CHG  6   7   1   8  -1  10   1  11  -1  14   1  15  -1
M  END
> <ID>
CHEBI:53053

> <NAME>
1-chloro-2,4,6-trinitrobenzene

> <DEFINITION>
The C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions.

> <STAR>
3

> <SYNONYM>
Trinitrochlorobenzene; TNCB; Tncb; Picryl chloride; 2-Chloro-1,3,5-trinitrobenzene; 2,4,6-Trinitrochlorobenzene; 2,4,6-Trinitro-1-chlorobenzene; 1-Chloro-2,4,6-trinitrobenzene

> <IUPAC_NAME>
2-chloro-1,3,5-trinitrobenzene

> <FORMULA>
C6H2ClN3O6

> <MASS>
247.55000

> <MONOISOTOPIC_MASS>
246.96321

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

> <INCHIKEY>
HJRJRUMKQCMYDL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
88-88-0

> <GMELIN_REGISTRY_NUMBER>
241377

> <REAXYS_REGISTRY_NUMBER>
1588666

> <CHEMIDPLUS>
88-88-0

> <NIST_CHEMISTRY_WEBBOOK>
88-88-0

> <WIKIPEDIA_ACCESSION>
Picryl_chloride

> <PUBMED_CITATION>
11168631; 12631250; 12809997; 14112263; 15696100; 16675348; 19870667; 21664903; 21986191; 22289731; 22834538; 23106683; 23149290; 23661987; 3918942; 7843258; 9326394

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