101-68-8

4,4'-Diphenylmethane diisocyanate(101-68-8) ¹³C NMR

Product Name4,4'-Diphenylmethane diisocyanate

CAS 101-68-8

Molecular FormulaC15H10N2O2

Molecular Weight250.25

InChIInChI=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

SmilesC(C1=CC=C(N=C=O)C=C1)C1=CC=C(N=C=O)C=C1

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4,4'-Diphenylmethane diisocyanate(101-68-8) <sup>13</sup>C NMR
Mass

MS-NW-0644          
methylenedi(p-phenylene) diisocyanate
C15H10N2O2          (Mass of molecular ion:    250)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      27.0       1.9
      28.0       1.3
      38.0       1.7
      39.0       5.7
      50.0       3.3
      51.0       7.6
      52.0       2.4
      62.0       2.2
      63.0       6.3
      64.0       3.1
      69.5       1.3
      74.0       1.0
      75.0       2.1
      76.0       6.7
      77.0      11.6
      78.0       4.3
      83.0       1.4
      83.5       1.2
      88.0       1.2
      89.0       2.1
      89.5       1.0
      90.0       4.8
      91.0       1.4
      96.5       1.0
     102.0       1.8
     103.0       5.0
     104.0       3.4
     111.0       1.0
     114.0       1.1
     115.0       1.4
     116.0       1.0
     119.0       1.1
     125.0       2.0
     127.0       1.4
     132.0      20.0
     133.0       1.9
     139.0       1.6
     140.0       2.9
     141.0       1.0
     151.0       2.4
     152.0       3.0
     153.0       2.8
     156.0       1.4
     164.0       1.2
     165.0      11.4
     166.0       5.6
     167.0       1.6
     177.0       1.4
     178.0       2.0
     179.0       1.4
     180.0      13.4
     181.0       2.1
     190.0       1.2
     192.0       1.0
     193.0       2.9
     194.0       3.4
     195.0       1.5
     206.0       6.1
     207.0       3.6
     208.0      54.7
     209.0       8.6
     221.0      26.8
     222.0       6.4
     249.0      12.7
     250.0     100.0
     251.0      16.7
     252.0       1.8

90 MHz in CDCl3

4,4'-Diphenylmethane diisocyanate(101-68-8) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₁₅ H₁₀ N₂ O₂	0.038 g : 0.5 ml CDCl₃
methylenedi(p-phenylene) diisocyanate

    Assign.     Shift(ppm)

      A             3.898
      B          6.90 to 7.16

     Hz     ppm     Int.

    640.13   7.148    101
    639.38   7.140     79
    637.44   7.118     59
    636.50   7.107     32
    634.25   7.082     83
    631.56   7.052    746
    629.50   7.029    360
    628.25   7.015   1000
    625.50   6.985    150
    624.44   6.973     46
    623.75   6.965     30
    622.31   6.949     80
    620.38   6.927    102
    619.50   6.918    149
    618.25   6.904     38
    349.13   3.899    429

in CDCl3