2-Methoxyphenyl isocyanate(700-87-8) MS

Product Name2-Methoxyphenyl isocyanate

CAS 700-87-8

Molecular FormulaC8H7NO2

Molecular Weight149.15

InChIInChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3

InChIKey SUVCZZADQDCIEQ-UHFFFAOYSA-N

SmilesC1(N=C=O)=CC=CC=C1OC

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Mass

MS-NW-9669          
o-methoxyphenyl isocyanate
C8H7NO2             (Mass of molecular ion:    149)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.1
      27.0       3.1
      28.0       2.5
      37.0       1.3
      38.0       2.1
      39.0       3.5
      50.0       3.5
      51.0      17.1
      52.0       5.0
      62.0       1.0
      63.0       2.9
      64.0       2.5
      65.0       1.6
      66.0       1.3
      76.0       1.5
      77.0       2.2
      78.0      25.1
      79.0       2.8
      90.0       2.1
      92.0       1.3
      93.0       3.5
     106.0      37.4
     107.0       2.7
     108.0       4.5
     120.0      44.5
     121.0       4.4
     134.0      51.3
     135.0       4.3
     148.0       1.2
     149.0     100.0
     150.0       9.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ N O₂	0.05 ml : 0.5 ml CDCl₃
o-methoxyphenyl isocyanate

    Assign.     Shift(ppm)

      A             7.104
      B             6.948
      C             6.84
      D             6.83
      E             3.857

     Hz     ppm     Int.

   2848.27   7.127     89
   2846.56   7.123     94
   2840.70   7.108    147
   2840.09   7.107    127
   2838.62   7.103    181
   2832.52   7.088    114
   2830.81   7.084    123
   2782.23   6.962    113
   2781.49   6.960     95
   2780.52   6.958    147
   2774.90   6.944    122
   2774.05   6.942    150
   2772.83   6.939    192
   2741.21   6.860    112
   2739.87   6.856    155
   2732.54   6.838    403
   2724.61   6.818    288
   1541.75   3.858   1000

in CDCl3