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Back ChemicalBook Home>CAS DataBase List>106-89-8More Spectrum> Epichlorohydrin(106-89-8) MS

Epichlorohydrin(106-89-8) MS

Product NameEpichlorohydrin

CAS106-89-8

Molecular FormulaC3H5ClO

Molecular Weight92.52

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

InChIKey BRLQWZUYTZBJKN-UHFFFAOYSA-N

SmilesO1CC1CCl


  • 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
    ChemicalStructure
        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
    ChemicalStructure
        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
    ChemicalStructure
        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



CCl4 solution



liquid film



4880 A,200 M,liquid



Epichlorohydrin(106-89-8) MS Atlas of Related Products

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