106-89-8

环氧氯丙烷(106-89-8)质谱(MS)

产品名称:环氧氯丙烷

CAS:106-89-8

分子式:C3H5ClO

分子量: 92.52

InChI:InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

InChIKey: BRLQWZUYTZBJKN-UHFFFAOYSA-N

Smiles:O1CC1CCl

Mass

MS-NW-0864          
2-(chloromethyl)oxirane
C3H5ClO             (Mass of molecular ion:     92)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       2.0
      15.0       7.3
      25.0       1.2
      26.0       9.6
      27.0      47.1
      28.0      18.2
      29.0      26.9
      30.0       2.3
      31.0      25.0
      36.0       2.1
      37.0       1.4
      38.0       1.7
      39.0       3.3
      42.0       8.3
      43.0       4.2
      48.0       1.1
      49.0      26.1
      51.0       8.6
      57.0     100.0
      58.0       3.3
      60.0       1.1
      61.0       4.2
      62.0      16.6
      63.0       2.9
      64.0       5.5

parameter neat

parameter in benzene

90 MHz in CDCl3

¹H NMR	300 MHz
C₃ H₅ Cl O	neat
2-(chloromethyl)oxirane

    Parameter     ppm  Hz

      D(A)         3.20
      D(B)         2.84
      D(C)         2.65
      D(D)  *1     3.47
      D(E)  *1     3.74
       J(A,B)          4.0
       J(A,C)          2.4
       J(A,D)          4.0
       J(A,E)          6.6
       J(B,C)          5.0
       J(B,D)          0.1
       J(B,E)          0.6
       J(C,D)         -0.2
       J(C,E)         -0.1
       J(D,E)        -11.7
     REILLY,C.A. & SWALEN,J.D. J.CHEM.PHYS. 35, 1522 (1961)

     Hz     ppm     Int.

   1131.87   3.773    479
   1131.41   3.771    482
   1125.28   3.751    521
   1124.80   3.749    522
   1120.16   3.734    643
   1119.71   3.732    644
   1113.57   3.712    695
   1113.12   3.710    696
   1048.48   3.495    914
   1044.49   3.482   1000
   1036.78   3.456    682
   1032.79   3.443    756
    968.42   3.228    249
    966.02   3.220    280
    964.44   3.215    497
    961.98   3.207    685
    960.43   3.201    316
    959.44   3.198    310
    957.90   3.193    654
    955.44   3.185    471
    953.85   3.179    248
    951.45   3.171    231
    856.80   2.856    564
    856.34   2.854    565
    851.93   2.840    889
    847.81   2.826    624
    847.35   2.824    618
    798.59   2.662    944
    796.19   2.654    934
    793.58   2.645    812
    791.19   2.637    773

¹H NMR	300 MHz
C₃ H₅ Cl O	10 mol% in benzene
2-(chloromethyl)oxirane

    Parameter     ppm  Hz

      D(A)         2.674
      D(B)         2.218
      D(C)         2.009
      D(D)  *1     2.964
      D(E)  *1     2.962
       J(A,B)          3.85
       J(A,C)          2.39
       J(A,D)          4.75
       J(A,E)          6.00
       J(B,C)          5.04
       J(B,D)          0.06
       J(B,E)          0.56
       J(C,D)         -0.27
       J(C,E)         -0.35
       J(D,E)        -11.63
     MACDONALD,C.J. & SCHAEFER,T. CAN.J.CHEM. 48, 1033 (1970)

     Hz     ppm     Int.

    891.67   2.972    871
    886.31   2.954   1000
    810.55   2.702     86
    808.17   2.694     94
    806.70   2.689    104
    805.14   2.684    148
    804.35   2.681    127
    802.79   2.676    147
    801.35   2.671    157
    799.77   2.666    104
    798.97   2.663    161
    797.44   2.658     82
    795.97   2.653     77
    793.59   2.645     73
    669.92   2.233    228
    666.03   2.220    247
    664.90   2.216    292
    661.04   2.203    251
    606.31   2.021    268
    603.93   2.013    269
    601.27   2.004    235
    598.89   1.996    225

¹H NMR	89.56 MHz
C₃ H₅ Cl O	0.04 ml : 0.5 ml CDCl₃
2-(chloromethyl)oxirane

    Assign.     Shift(ppm)

      A             3.575
      B             3.238
      C             2.888
      D             2.687

     Hz     ppm     Int.

    323.06   3.608    473
    317.75   3.548   1000
    298.00   3.328    112
    295.56   3.301    115
    294.19   3.285    136
    293.13   3.274     96
    292.25   3.264     85
    291.75   3.258    148
    290.69   3.246    107
    289.88   3.237     84
    289.25   3.230    130
    288.50   3.222     96
    287.44   3.210     64
    286.75   3.202    135
    286.13   3.195    101
    285.00   3.183     65
    283.56   3.167     77
    281.13   3.140     85
    263.25   2.940    200
    259.38   2.897    154
    258.44   2.886    331
    254.56   2.843    234
    243.69   2.721    324
    241.25   2.694    313
    238.88   2.668    204
    236.44   2.641    186

in CDCl3