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107-05-1

3-氯丙烯(107-05-1)质谱(MS)

产品名称:3-氯丙烯

CAS:107-05-1

分子式:C3H5Cl

分子量: 76.52

InChI:InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2

InChIKey: OSDWBNJEKMUWAV-UHFFFAOYSA-N

Smiles:C=CCCl

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    Mass

    MS-NW-2180          
    3-chloropropene
    C3H5Cl              (Mass of molecular ion:     76)
    

       Source Temperature: 280 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       2.0
          18.0       1.1
          26.0       2.5
          27.0       6.4
          36.0       1.1
          37.0       4.3
          38.0       6.3
          39.0      46.1
          40.0       9.0
          41.0     100.0
          42.0       3.8
          49.0       3.0
          51.0       1.0
          75.0       3.1
          76.0      25.3
          77.0       1.7
          78.0       8.0
    

90 MHz in CDCl3

parameter in CDCl3

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    1H NMR 89.56 MHz
    C3 H5 Cl 0.04 ml : 0.5 ml CDCl3
    3-chloropropene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.958 B 5.34 C 5.22 D 4.051

         Hz     ppm     Int.
    

        556.31   6.212    108
        549.75   6.139    162
        546.50   6.103    136
        543.38   6.068    122
        539.94   6.029    229
        539.44   6.024    193
        533.69   5.960    189
        532.88   5.950    275
        529.63   5.914    229
        526.56   5.880    206
        523.13   5.842    343
        516.88   5.772    278
        488.31   5.453    198
        487.06   5.439    506
        485.63   5.423    594
        484.38   5.409    276
        472.75   5.279    268
        471.94   5.270    556
        471.19   5.262    456
        470.44   5.253    542
        468.94   5.237    326
        467.56   5.221    163
        463.06   5.171    172
        462.19   5.161    363
        461.50   5.153    278
        460.69   5.144    347
        459.88   5.135    185
        366.81   4.096    801
        366.06   4.088   1000
        365.69   4.084    842
        364.81   4.074    743
        360.50   4.026    657
        359.63   4.016    902
        358.38   4.002    774
    

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    1H NMR 300 MHz
    C3 H5 Cl 10 vol% in CCl4
    3-chloropropene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 5.929 D(B) 5.160 D(C) 5.312 D(D) 3.985 J(A,B) 10.11 J(A,C) 16.92 J(A,D) 6.46 J(B,C) 1.27 J(B,D) -0.93 J(C,D) -1.38 BOTHNER-BY,A.A. & GUENTHER,H. DICS.FAR.SOC. 34, 127 (1962)

         Hz     ppm     Int.
    

       1799.18   5.997    127
       1792.74   5.976    257
       1789.10   5.964    143
       1786.29   5.954    138
       1782.61   5.942    353
       1775.87   5.920    377
       1772.19   5.907    172
       1769.40   5.898    165
       1765.75   5.886    334
       1759.32   5.864    173
       1603.68   5.346    199
       1602.35   5.341    520
       1601.03   5.337    532
       1599.72   5.332    213
       1586.75   5.289    169
       1585.44   5.285    434
       1584.11   5.280    443
       1582.78   5.276    176
       1554.44   5.181    233
       1553.51   5.178    468
       1552.37   5.175    461
       1551.43   5.171    224
       1544.36   5.148    213
       1543.43   5.145    427
       1542.28   5.141    422
       1541.35   5.138    208
       1199.82   3.999    744
       1198.80   3.996   1000
       1197.60   3.992    746
       1193.39   3.978    733
       1192.34   3.974    985
       1191.15   3.970    720
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,100M,powder

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