2417-90-5

3-溴丙腈(2417-90-5)核磁图(¹HNMR)

产品名称:3-溴丙腈

CAS:2417-90-5

分子式:C3H4BrN

分子量: 133.97

InChI:InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2

InChIKey: CQZIEDXCLQOOEH-UHFFFAOYSA-N

Smiles:C(#N)CCBr

Mass

MS-NW-8900          
3-bromopropionitrile
C3H4BrN             (Mass of molecular ion:    133)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      25.0       2.4
      26.0      26.3
      27.0      21.3
      28.0      32.1
      37.0       1.6
      38.0       2.6
      39.0       1.9
      40.0       1.2
      50.0       1.7
      51.0      11.5
      52.0      29.9
      53.0      37.9
      54.0     100.0
      55.0       3.8
      79.0       2.6
      80.0       1.9
      81.0       2.6
      82.0       1.9
      93.0      23.4
      94.0       1.0
      95.0      22.5
     105.0       1.0
     106.0       1.1
     107.0       1.0
     133.0      49.1
     134.0       2.7
     135.0      48.0
     136.0       2.4

90 MHz in CDCl3

parameter neat

¹H NMR	89.56 MHz
C₃ H₄ Br N	0.04 ml : 0.5 ml CDCl₃
3-bromopropionitrile

    Assign.     Shift(ppm)

      A             3.520
      B             2.982

     Hz     ppm     Int.

    323.06   3.608    322
    322.06   3.597    325
    316.56   3.535    459
    316.06   3.530    519
    315.44   3.523   1000
    309.63   3.458    557
    308.88   3.449    511
    273.19   3.051    553
    272.50   3.043    501
    266.63   2.978    987
    266.00   2.971    485
    265.50   2.965    377
    264.00   2.948     30
    260.06   2.904    323
    259.06   2.893    300

¹H NMR	300 MHz
C₃ H₄ Br N	neat
3-bromopropionitrile

    Parameter     ppm  Hz

      D(A)         3.53
      D(B)         3.00
       J(A,A')       -10.40
       J(A,B)          7.56
       J(A,B')         5.17
       J(A',B)         5.17
       J(A',B')        7.56
       J(B,B')       -17.15
     
     HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)

     Hz     ppm     Int.

   1065.50   3.552    505
   1059.21   3.531   1000
   1052.77   3.509    601
    906.23   3.021    601
    899.79   2.999   1000
    893.51   2.978    505

in CDCl3