2-BROMOPHENYL ISOCYANATE(1592-00-3) IR1

Product Name2-BROMOPHENYL ISOCYANATE

CAS 1592-00-3

Molecular FormulaC7H4BrNO

Molecular Weight198.02

InChIInChI=1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

InChIKey GOOVAYJIVMBWPP-UHFFFAOYSA-N

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

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Mass

MS-NW-9670          
o-bromophenyl isocyanate
C7H4BrNO            (Mass of molecular ion:    197)

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

      28.0       1.1
      37.0       3.5
      38.0       3.9
      39.0       7.3
      44.5       5.0
      45.0       1.8
      50.0       3.2
      51.0       1.5
      61.0       1.9
      62.0       3.8
      63.0      14.5
      64.0       6.6
      74.0       1.2
      75.0       1.8
      84.5       2.1
      85.5       2.0
      88.0       1.3
      89.0       1.2
      90.0      62.8
      91.0       4.5
      98.5       4.3
      99.5       4.2
     118.0       2.8
     153.0       1.0
     169.0      13.7
     170.0       1.4
     171.0      13.6
     197.0     100.0
     198.0       8.0
     199.0      97.7
     200.0       7.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ Br N O	0.05 ml : 0.5 ml CDCl₃
o-bromophenyl isocyanate

    Assign.     Shift(ppm)

      A             7.516
      B             7.213
      C             7.077
      D             7.016

     Hz     ppm     Int.

   3008.91   7.529    846
   3007.45   7.526    855
   3003.30   7.515     52
   3000.85   7.509    893
   2999.39   7.506    911
   2892.09   7.237    430
   2890.63   7.233    429
   2887.82   7.226     36
   2884.64   7.218    678
   2884.16   7.217    701
   2883.30   7.215    773
   2882.69   7.214    657
   2879.64   7.206     55
   2876.71   7.199    666
   2875.24   7.195    647
   2832.64   7.088    881
   2830.93   7.084   1000
   2827.03   7.074     64
   2824.58   7.068    710
   2823.00   7.064    753
   2818.12   7.052     35
   2812.26   7.037    636
   2810.67   7.033    553
   2804.81   7.019    660
   2804.20   7.017    676
   2803.22   7.015    626
   2802.61   7.013    602
   2799.44   7.005     45
   2796.88   6.999    492
   2795.17   6.995    452

in CDCl3