532-28-5

扁桃腈(532-28-5)核磁图(¹³CNMR)

产品名称:扁桃腈

CAS:532-28-5

分子式:C8H7NO

分子量: 133.15

InChI:InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

InChIKey: NNICRUQPODTGRU-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(O)C#N

Mass

MS-NW-4805          
alpha-hydroxyphenylacetonitrile
C8H7NO              (Mass of molecular ion:    133)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.5
      26.0       5.5
      27.0      38.3
      28.0       1.8
      29.0       3.1
      37.0       3.3
      38.0       3.9
      39.0       7.6
      49.0       2.1
      50.0      17.3
      51.0      38.1
      52.0      10.8
      53.0       1.2
      54.0       1.4
      61.0       1.3
      62.0       1.9
      63.0       3.4
      73.0       1.6
      74.0       5.8
      75.0       3.1
      76.0       4.5
      77.0      94.1
      78.0      20.2
      79.0       9.4
      89.0       2.7
     104.0       3.7
     105.0     100.0
     106.0      88.7
     107.0       8.5
     115.0       8.9
     116.0       7.0
     132.0      11.2
     133.0      17.3
     134.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₇ N O	0.04 ml : 0.5 ml CDCl₃
alpha-hydroxyphenylacetonitrile

    Assign.     Shift(ppm)

      A          7.70 to 7.22
      B             5.460
      C             3.75

     Hz     ppm     Int.

    678.63   7.578     34
    676.19   7.551     32
    674.44   7.531     54
    673.06   7.516     59
    672.56   7.510     57
    671.50   7.498     49
    670.19   7.484     67
    669.50   7.476     69
    669.00   7.470     69
    668.50   7.465     88
    666.94   7.447    317
    666.00   7.437    904
    664.44   7.419   1000
    662.13   7.394    297
    660.69   7.378    127
    659.94   7.369    104
    658.69   7.355     49
    657.06   7.337    103
    655.81   7.323     32
    489.06   5.461    168
    336.06   3.753     76

in CDCl3