2-Cyanobenzaldehyde(7468-67-9) MS

Product Name2-Cyanobenzaldehyde

CAS 7468-67-9

Molecular FormulaC8H5NO

Molecular Weight131.13

InChIInChI=1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H

InChIKey QVTPWONEVZJCCS-UHFFFAOYSA-N

SmilesC(#N)C1=CC=CC=C1C=O

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Mass

MS-NW-2246          
o-formylbenzonitrile
C8H5NO              (Mass of molecular ion:    131)

   Source Temperature: 290 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       2.6
      26.0       1.0
      27.0       1.8
      28.0       1.2
      29.0       2.9
      37.0       2.7
      38.0       2.4
      39.0       3.2
      49.0       1.9
      50.0      14.5
      51.0       8.6
      52.0       2.9
      61.0       1.3
      62.0       1.3
      63.0       1.6
      73.0       1.3
      74.0       4.8
      75.0      13.4
      76.0      37.3
      77.0       3.7
      99.0       1.4
     102.0      25.6
     103.0     100.0
     104.0      23.5
     105.0       1.6
     130.0      20.8
     131.0       7.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₅ N O	0.047 g : 0.5 ml CDCl₃
o-formylbenzonitrile

    Assign.     Shift(ppm)

      A            10.343
      B             8.067
      C             7.87
      D             7.83
      E             7.79

     Hz     ppm     Int.

   4133.76  10.344   1000
   3228.45   8.079    308
   3226.93   8.075    360
   3220.83   8.060    333
   3220.06   8.058    367
   3219.45   8.056    379
   3149.57   7.881    263
   3148.65   7.879    284
   3147.89   7.877    287
   3142.55   7.864    385
   3140.72   7.859    483
   3137.97   7.852    200
   3137.36   7.851    198
   3131.26   7.836    363
   3130.34   7.833    361
   3129.73   7.832    363
   3124.08   7.818    340
   3122.10   7.813    535
   3120.42   7.808    440
   3114.62   7.794    302
   3113.25   7.790    320
   3107.30   7.776    100
   3105.77   7.772    107

in CDCl3