555-21-5

p-Nitrophenylacetonitrile(555-21-5) MS

Product Namep-Nitrophenylacetonitrile

CAS 555-21-5

Molecular FormulaC8H6N2O2

Molecular Weight162.15

InChIInChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey PXNJGLAVKOXITN-UHFFFAOYSA-N

SmilesC1(CC#N)=CC=C([N+]([O-])=O)C=C1

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p-Nitrophenylacetonitrile(555-21-5) MS
Mass

MS-NW-1720          
(p-nitrophenyl)acetonitrile
C8H6N2O2            (Mass of molecular ion:    162)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       3.7
      26.0       1.3
      27.0       2.2
      28.0       2.7
      30.0      19.2
      37.0       3.3
      38.0       6.2
      39.0      19.1
      40.0       1.7
      41.0       1.1
      44.0       1.5
      46.0       1.5
      49.0       1.4
      50.0      19.5
      51.0      12.3
      52.0       3.2
      61.0       3.9
      62.0      11.0
      63.0      29.7
      64.0       8.0
      65.0       5.4
      66.0       1.6
      73.0       1.0
      74.0       6.0
      75.0       5.9
      76.0       6.9
      77.0      18.7
      78.0       3.6
      85.0       1.0
      86.0       2.0
      87.0       3.6
      88.0       6.7
      89.0      87.3
      90.0      16.5
      91.0       1.1
     102.0       1.6
     103.0       1.5
     104.0      22.5
     105.0       2.4
     114.0       3.5
     115.0       3.7
     116.0     100.0
     117.0       9.4
     132.0      25.4
     133.0       2.3
     146.0       1.8
     162.0      64.6
     163.0       6.1

90 MHz in CDCl3

p-Nitrophenylacetonitrile(555-21-5) MS

¹H NMR	89.56 MHz
C₈ H₆ N₂ O₂	0.042 g : 0.5 ml CDCl₃
(p-nitrophenyl)acetonitrile

    Assign.     Shift(ppm)

      A             8.252
      B             7.564
      C             3.918

     Hz     ppm     Int.

    748.25   8.355     32
    746.38   8.334     85
    743.94   8.307    465
    741.88   8.284    166
    739.56   8.258     57
    737.19   8.232    216
    735.13   8.209    593
    732.63   8.181     91
    683.50   7.632    101
    681.19   7.606    495
    679.00   7.582    159
    676.69   7.556     52
    674.31   7.530    159
    672.88   7.514    308
    672.19   7.506    368
    669.81   7.479     59
    357.06   3.987     30
    350.88   3.918   1000
    345.88   3.862     25

in CDCl3