Marvin  11060912022D          

 13 13  0  0  0  0            999 V2000
   -0.4125    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <ID>
CHEBI:53557

> <NAME>
toluene 2,6-diisocyanate

> <DEFINITION>
A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring.

> <STAR>
3

> <SYNONYM>
TDI; meta-Tolylene diisocyanate; m-Tolylene diisocyanate; Isocyanic acid, 2-methyl-meta-phenylene ester; 2-Methyl-meta-phenylene isocyanate; 2,6-Toluene diisocyanate; 2,6-TDI; 2,6-Diisocyanatotoluene; 2,6-Diisocyanato-1-methylbenzene

> <IUPAC_NAME>
1,3-diisocyanato-2-methylbenzene

> <FORMULA>
C9H6N2O2

> <MASS>
174.15610

> <MONOISOTOPIC_MASS>
174.04293

> <CHARGE>
0

> <SMILES>
Cc1c(cccc1N=C=O)N=C=O

> <INCHI>
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

> <INCHIKEY>
RUELTTOHQODFPA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
91-08-7

> <REAXYS_REGISTRY_NUMBER>
2211546

> <CHEMIDPLUS>
91-08-7

> <WIKIPEDIA_ACCESSION>
Toluene_diisocyanate

> <PUBMED_CITATION>
17042142; 21725071; 21878336; 22229538; 24572447; 24950844; 6296214; 7503403; 9811173

$$$$