2-Methylphenyl isocyanate(614-68-6) IR1

Product Name2-Methylphenyl isocyanate

CAS 614-68-6

Molecular FormulaC8H7NO

Molecular Weight133.15

InChIInChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

InChIKey VAYMIYBJLRRIFR-UHFFFAOYSA-N

SmilesC1(N=C=O)=CC=CC=C1C

Request For Quotation

2-Methylphenyl isocyanate(614-68-6) IR1
Mass

MS-IW-3836          
o-tolyl isocyanate
C8H7NO              (Mass of molecular ion:    133)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.7
      37.0       1.3
      38.0       2.3
      39.0       6.1
      50.0       5.9
      51.0       9.8
      51.5       1.3
      52.0       8.1
      52.5       2.1
      53.0       1.3
      61.0       1.0
      62.0       2.0
      63.0       4.8
      64.0       2.6
      65.0       3.6
      66.5       1.9
      74.0       1.3
      75.0       2.0
      76.0       3.6
      77.0      11.7
      78.0      25.8
      79.0       5.1
      89.0       4.8
      90.0       3.4
      91.0      10.9
     102.0       1.1
     103.0       1.9
     104.0      64.5
     105.0      37.6
     106.0       3.1
     132.0      29.4
     133.0     100.0
     134.0       9.2

400 MHz in CDCl3

2-Methylphenyl isocyanate(614-68-6) IR1

¹H NMR	399.65 MHz
C₈ H₇ N O	0.05 ml : 0.5 ml CDCl₃
o-tolyl isocyanate

    Assign.     Shift(ppm)

      A             7.13
      B     *1      7.09
      C     *1      7.05
      D             6.993
      E             2.267

     Hz     ppm     Int.

   2853.76   7.141    142
   2852.78   7.139    134
   2852.05   7.137    104
   2847.17   7.125    165
   2846.19   7.122    178
   2845.58   7.121    202
   2844.97   7.119    187
   2842.77   7.114     71
   2842.16   7.112     71
   2837.16   7.100    150
   2836.67   7.098    165
   2835.08   7.094    134
   2834.59   7.093    142
   2829.22   7.080    188
   2827.64   7.076    131
   2827.15   7.075    141
   2825.56   7.071    183
   2823.73   7.066    231
   2818.24   7.052    170
   2816.53   7.048    180
   2810.79   7.034     68
   2809.20   7.030     60
   2799.07   7.004    216
   2797.36   7.000    213
   2791.38   6.985    138
   2789.92   6.981    150
    906.01   2.268   1000

in CDCl3