3-Chlorobenzonitrile(766-84-7) MS

Product Name3-Chlorobenzonitrile

CAS 766-84-7

Molecular FormulaC7H4ClN

Molecular Weight137.57

InChIInChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H

InChIKey WBUOVKBZJOIOAE-UHFFFAOYSA-N

SmilesC(#N)C1=CC=CC(Cl)=C1

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Mass

MS-NW-7143          
m-chlorobenzonitrile
C7H4ClN             (Mass of molecular ion:    137)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       1.5
      28.0       1.0
      37.0       3.7
      38.0       2.8
      39.0       1.8
      49.0       2.9
      50.0      13.9
      50.5       2.7
      51.0       9.3
      52.0       2.0
      60.0       1.1
      61.0       1.4
      62.0       1.7
      63.0       1.1
      68.5       3.6
      69.5       1.1
      73.0       2.9
      74.0       5.3
      75.0      14.6
      76.0       7.8
      84.0       1.0
      86.0       1.1
      99.0       2.1
     100.0       2.7
     101.0       3.2
     102.0      33.2
     103.0       2.6
     110.0       2.6
     137.0     100.0
     138.0       8.3
     139.0      32.3
     140.0       2.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ Cl N	0.040 g : 0.5 ml CDCl₃
m-chlorobenzonitrile

    Assign.     Shift(ppm)

      A             7.641
      B             7.597
      C             7.566
      D             7.444

     Hz     ppm     Int.

   3056.03   7.647    526
   3055.54   7.646    536
   3053.96   7.642   1000
   3052.37   7.638    711
   3042.36   7.613    449
   3041.14   7.610    513
   3040.16   7.608    374
   3039.06   7.605    366
   3034.18   7.593    513
   3033.08   7.590    664
   3032.10   7.587    500
   3031.01   7.585    541
   3029.54   7.581    466
   3028.32   7.578    613
   3026.86   7.574    398
   3024.29   7.568     51
   3021.73   7.561    646
   3020.51   7.558    766
   3019.04   7.555    456
   2982.06   7.462    692
   2981.57   7.461    633
   2973.88   7.442    975
   2966.19   7.422    415

in CDCl3