Marvin  10050914002D          

 19 20  0  0  0  0            999 V2000
   19.4240  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -12.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7095  -11.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -11.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1384  -10.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -12.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5660   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516   -9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2805  -11.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226  -11.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082   -9.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2805   -9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5660  -10.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371  -10.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226   -9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  1  2  0  0  0  0
  4  8  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
  9 16  1  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <ID>
CHEBI:53218

> <NAME>
diphenylmethane-4,4'-diisocyanate

> <DEFINITION>
A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions.

> <STAR>
3

> <SYNONYM>
para,para'-Methylenebis(phenyl isocyanate); para,para'-Diphenylmethane diisocyanate; p,p'-Methylenebis(phenyl isocyanate); p,p'-Diphenylmethane diisocyanate; Methylenedi-para-phenylene diisocyanate; Methylenedi-p-phenylene diisocyanate; Methylenebisphenyl diisocyanate; Methylenebis(para-phenylene isocyanate); Methylenebis(para-phenyl isocyanate); Methylenebis(p-phenylene isocyanate); Methylenebis(p-phenyl isocyanate); Methylenebis(4-phenylene isocyanate); Methylenebis(4-phenyl isocyanate); Methylenebis(4-isocyanatobenzene); Methylene diphenyl diisocyanate; Methylene di-p-phenylene isocyanate; Methylene bisphenyl isocyanate; Methylbisphenyl isocyanate; MDR; MDI; Diphenylmethyl diisocyanate; Diphenylmethane-4,4'-diisocyanate; Diphenylmethane diisocyanate; Diphenylmethan-4,4'-diisocyanat; Diphenyl methane diisocyanate; Bis(para-isocyanatophenyl)methane; Bis(p-isocyanatophenyl)methane; Bis(4-isocyanatophenyl)methane; Bis(1,4-isocyanatophenyl)methane; 4-4'-Diisocyanate de diphenylmethane; 4,4'-Methylenediphenylene isocyanate; 4,4'-Methylenediphenylene diisocyanate; 4,4'-Methylenediphenyl isocyanate; 4,4'-Methylenediphenyl diisocyanate; 4,4'-Methylenedi-p-phenylene diisocyanate; 4,4'-Methylenedi(phenyl isocyanate); 4,4'-Methylenebis(phenyl isocyanate); 4,4'-methylene diphenyl diisocyanate; 4,4'-Diphenylmethane diisocyanate; 4,4'-Diisocyanatodiphenylmethane; 1,1'-Methylenebis(4-isocyanatobenzene)

> <IUPAC_NAME>
1,1'-methylenebis(4-isocyanatobenzene)

> <FORMULA>
C15H10N2O2

> <MASS>
250.25210

> <MONOISOTOPIC_MASS>
250.07423

> <CHARGE>
0

> <SMILES>
O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1

> <INCHI>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

> <INCHIKEY>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
797662

> <CAS_REGISTRY_NUMBER>
101-68-8

> <GMELIN_REGISTRY_NUMBER>
166464

> <REAXYS_REGISTRY_NUMBER>
797662

> <CHEMIDPLUS>
101-68-8

> <KEGG_COMPOUND_ACCESSION>
C19453

> <NIST_CHEMISTRY_WEBBOOK>
101-68-8

> <WIKIPEDIA_ACCESSION>
Diphenylmethane_diisocyanate

> <PUBMED_CITATION>
11927838; 1447476; 14531868; 17042142; 17336832; 18352975; 18418755; 18484168; 18787742; 19014769; 19191163; 19732394; 19757291; 20165612; 20933064; 21414210; 21878336; 21987383; 24572447; 26337647; 26690039; 26954368; 6296214; 6821040; 8093967; 8711735; 8960156

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