ChEBI


  8  8  0  0  0  0  0  0  0  0  1 V2000
   13.2865   -7.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2865   -8.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347   -6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347   -9.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829   -7.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829   -8.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4382   -9.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   -9.1580    0.0000 N   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
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <ID>
CHEBI:8092

> <NAME>
1,3-phenylenediamine

> <DEFINITION>
A  phenylenediamine  taht is benzene substituted at positions 1 and 3 with amino functions.

> <STAR>
3

> <SYNONYM>
meta-Phenylenediamine; m-Phenylenediamine; m-Diaminobenzene; 3-Phenylenediamine; 3-Aminoaniline; 1,3-Diaminobenzene; 1,3-Benzenediamine

> <IUPAC_NAME>
benzene-1,3-diamine

> <FORMULA>
C6H8N2

> <MASS>
108.14120

> <MONOISOTOPIC_MASS>
108.06875

> <CHARGE>
0

> <SMILES>
Nc1cccc(N)c1

> <INCHI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <INCHIKEY>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
471357

> <CAS_REGISTRY_NUMBER>
25265-76-3

> <REAXYS_REGISTRY_NUMBER>
471357

> <CHEMIDPLUS>
108-45-2

> <KEGG_COMPOUND_ACCESSION>
C02454

> <NIST_CHEMISTRY_WEBBOOK>
108-45-2

> <WIKIPEDIA_ACCESSION>
M-Phenylenediamine

> <PUBMED_CITATION>
1395635; 22511621; 23425124; 23573921

$$$$