2,6-Dimethylphenyl isocyanate(28556-81-2) ¹H NMR

Product Name2,6-Dimethylphenyl isocyanate

CAS 28556-81-2

Molecular FormulaC9H9NO

Molecular Weight147.17

InChIInChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

InChIKey YQLRKXVEALTVCZ-UHFFFAOYSA-N

SmilesC1(C)=CC=CC(C)=C1N=C=O

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Mass

MS-IW-2191          
2,6-xylyl isocyanate
C9H9NO              (Mass of molecular ion:    147)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       3.4
      28.0       1.7
      38.0       2.1
      39.0       9.7
      40.0       1.5
      41.0       1.9
      50.0       3.5
      51.0       7.9
      52.0       5.1
      53.0       2.3
      58.5       5.6
      59.0       1.1
      59.5       1.5
      62.0       1.8
      63.0       5.0
      64.0       2.8
      65.0       6.7
      66.0       1.7
      72.5       1.0
      73.5       1.6
      75.0       1.4
      76.0       2.1
      77.0      10.0
      78.0       5.1
      79.0       1.9
      89.0       3.0
      90.0       2.4
      91.0      17.7
      92.0      13.8
      93.0       3.2
     102.0       1.8
     103.0       5.2
     104.0       7.4
     105.0       9.8
     106.0       1.0
     116.0       2.5
     117.0       3.5
     118.0      34.9
     119.0      46.8
     120.0       4.3
     132.0      34.2
     133.0       3.2
     146.0      14.2
     147.0     100.0
     148.0      10.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₉ N O	0.05 ml : 0.5 ml CDCl₃
2,6-xylyl isocyanate

    Assign.     Shift(ppm)

      A          6.99 to 6.97
      B             2.281

     Hz     ppm     Int.

   2801.27   7.010     57
   2797.49   7.000     86
   2796.75   6.998     99
   2795.90   6.996     93
   2795.04   6.994     81
   2792.24   6.987    339
   2791.75   6.986    348
   2788.94   6.979    288
   2784.55   6.968     90
   2779.42   6.955     43
   2775.02   6.944     26
    922.12   2.308     50
    911.62   2.282   1000
    901.98   2.257     26
    901.37   2.256     26

in CDCl3