96-11-7

1,2,3-三溴丙烷(96-11-7)质谱(MS)

产品名称:1,2,3-三溴丙烷

CAS:96-11-7

分子式:C3H5Br3

分子量: 280.78

InChI:InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2

InChIKey: FHCLGDLYRUPKAM-UHFFFAOYSA-N

Smiles:C(Br)C(Br)CBr

Mass

MS2016-05354CW      
1,2,3-tribromopropane
C3H5Br3             (Mass of molecular ion:    278)

   Source Temperature: 250 °C
   Sample Temperature: 250 °C
   Reservoir, 70 eV

      27.0       1.7
      28.0       3.1
      37.0       1.6
      38.0       3.2
      39.0      21.4
      40.0       1.6
      41.0      10.4
      79.0       1.3
      81.0       1.3
      93.0       7.0
      95.0       6.6
     105.0       2.3
     107.0       2.2
     119.0      21.4
     120.0       1.8
     121.0      21.0
     122.0       1.7
     173.0       1.0
     187.0       1.4
     199.0      50.6
     200.0       2.0
     201.0     100.0
     202.0       3.5
     203.0      47.9
     204.0       1.6

90 MHz in CDCl3

parameter in acetonitrile

parameter in CCl4

¹H NMR	89.56 MHz
C₃ H₅ Br₃	0.04 ml : 0.5 ml CDCl₃
1,2,3-tribromopropane

    Assign.     Shift(ppm)

      A             4.363
      B     *1      3.92
      C     *1      3.87

     Hz     ppm     Int.

    403.50   4.506     47
    399.50   4.461     58
    398.44   4.449     64
    396.94   4.433    111
    394.44   4.405     64
    392.31   4.381    272
    390.19   4.357    118
    388.69   4.340     87
    387.00   4.322    110
    385.63   4.306    222
    381.13   4.256    126
    363.38   4.058     68
    362.75   4.051     70
    358.81   4.007     91
    358.31   4.001     76
    352.06   3.931    940
    350.50   3.914   1000
    347.69   3.883    662
    343.94   3.841    647
    339.63   3.793    109
    339.13   3.787     79
    333.00   3.719     79
    332.38   3.712     81

¹H NMR	300 MHz
C₃ H₅ Br₃	8 mol% in acetonitrile
1,2,3-tribromopropane

    Parameter     ppm  Hz

      D(A)         4.519
      D(B)  *1     3.979
      D(C)  *1     3.868
       J(A,B)          4.60
       J(A,B')         4.60
       J(A,C)          6.64
       J(A,C')         6.64
       J(B,B')        -0.40
       J(B,C)        -11.21
       J(B,C')         0.32
       J(B',C)         0.32
       J(B',C')      -11.21
       J(C,C')        -0.34
     
     ERNST,L. & SCHAEFER,T. CAN.J.CHEM. 51, 565 (1973)

     Hz     ppm     Int.

   1367.11   4.557     99
   1362.48   4.542    200
   1360.51   4.535    209
   1357.86   4.526    129
   1355.88   4.520    443
   1353.91   4.513    132
   1351.25   4.504    213
   1349.27   4.498    240
   1344.66   4.482    126
   1202.41   4.008    486
   1197.79   3.993    451
   1191.36   3.971   1000
   1186.78   3.956    918
   1168.28   3.894    986
   1161.64   3.872    914
   1157.23   3.857    492
   1150.60   3.835    441

¹H NMR	300 MHz
C₃ H₅ Br₃	8 mol% in CCl₄
1,2,3-tribromopropane

    Parameter     ppm  Hz

      D(A)         4.322
      D(B)  *1     3.909
      D(C)  *1     3.815
       J(A,B)          4.25
       J(A,B')         4.25
       J(A,C)          7.04
       J(A,C')         7.04
       J(B,B')        -0.40
       J(B,C)        -10.96
       J(B,C')         0.37
       J(B',C)         0.37
       J(B',C')      -10.96
       J(C,C')        -0.38
     
     ERNST,L. & SCHAEFER,T. CAN.J.CHEM. 51, 565 (1973)

     Hz     ppm     Int.

   1308.11   4.360     93
   1303.81   4.346    182
   1301.14   4.337    194
   1299.52   4.332    124
   1296.84   4.323    429
   1294.16   4.314    131
   1292.58   4.309    186
   1289.86   4.300    238
   1285.56   4.285    128
   1181.21   3.937    430
   1176.90   3.923    400
   1170.42   3.901   1000
   1166.19   3.887    900
   1152.33   3.841    982
   1145.29   3.818    884
   1141.53   3.805    443
   1134.50   3.782    379

in CDCl3