Mrv0541 08061413202D          

  8  8  0  0  0  0            999 V2000
   11.0035   -5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725   -5.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -4.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8571   -6.3169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2880   -4.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725   -5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2880   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
> <ID>
CHEBI:20331

> <NAME>
4-chloroaniline

> <DEFINITION>
A chloroaniline in which the chloro atom is para to the aniline amino group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34397; CHEBI:116809

> <SYNONYM>
para-Chloroaniline; p-Chloroaniline; 4-Chlorobenzenamine; 4-Chloroaniline; 4-Chloro-phenylamine; 4-Amino-1-chlorobenzene; 1-Amino-4-chlorobenzene

> <IUPAC_NAME>
4-chloroaniline

> <FORMULA>
C6H6ClN

> <MASS>
127.57200

> <MONOISOTOPIC_MASS>
127.01888

> <CHARGE>
0

> <SMILES>
Nc1ccc(Cl)cc1

> <INCHI>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <INCHIKEY>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
471359

> <CAS_REGISTRY_NUMBER>
106-47-8

> <REAXYS_REGISTRY_NUMBER>
471359

> <CHEMIDPLUS>
106-47-8

> <KEGG_COMPOUND_ACCESSION>
C14450

> <NIST_CHEMISTRY_WEBBOOK>
106-47-8

> <WIKIPEDIA_ACCESSION>
4-Chloroaniline

> <PUBMED_CITATION>
10848923; 24038698

$$$$