p-Toluenesulfonyl Isocyanate(4083-64-1) ¹³C NMR

Product Namep-Toluenesulfonyl Isocyanate

CAS 4083-64-1

Molecular FormulaC8H7NO3S

Molecular Weight197.21

InChIInChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

InChIKey VLJQDHDVZJXNQL-UHFFFAOYSA-N

SmilesC1(S(N=C=O)(=O)=O)=CC=C(C)C=C1

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p-Toluenesulfonyl Isocyanate(4083-64-1) <sup>13</sup>C NMR
Mass

MS-NW-8524          
p-toluenesulfonyl isocyanate
C8H7NO3S            (Mass of molecular ion:    197)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      16.0       1.1
      27.0       1.6
      28.0       2.7
      38.0       1.7
      39.0      12.5
      41.0       3.2
      44.0      24.4
      45.0       1.2
      50.0       4.2
      51.0       5.8
      52.0       2.2
      53.0       1.2
      62.0       3.0
      63.0       8.8
      64.0       2.5
      65.0      25.0
      66.0       1.5
      74.0       1.0
      77.0       4.2
      78.0       2.2
      79.0       1.5
      89.0       6.8
      90.0       3.9
      91.0     100.0
      92.0       7.9
     104.0       1.0
     107.0       1.0
     139.0       1.0
     155.0      35.7
     156.0       3.0
     157.0       1.8
     197.0      18.7
     198.0       1.8
     199.0       1.0

400 MHz in CDCl3

p-Toluenesulfonyl Isocyanate(4083-64-1) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₈ H₇ N O₃ S	0.05 ml : 0.5 ml CDCl₃
p-toluenesulfonyl isocyanate

    Assign.     Shift(ppm)

      A             7.868
      B             7.397
      C             2.466

     Hz     ppm     Int.

   3150.02   7.882     79
   3148.07   7.878    421
   3146.12   7.873    162
   3141.36   7.861    164
   3139.40   7.856    447
   2960.57   7.408    326
   2959.84   7.407    344
   2951.90   7.387    315
   2951.42   7.386    275
    985.47   2.466   1000

in CDCl3