542-76-7

3-氯丙腈(542-76-7)质谱(MS)

产品名称:3-氯丙腈

CAS:542-76-7

分子式:C3H4ClN

分子量: 89.52

InChI:InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2

InChIKey: GNHMRTZZNHZDDM-UHFFFAOYSA-N

Smiles:C(#N)CCCl

Mass

MS-NW-4911          
3-chloropropionitrile
C3H4ClN             (Mass of molecular ion:     89)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.0
      25.0       2.5
      26.0      17.8
      27.0      17.1
      28.0      13.7
      35.0       1.5
      36.0       2.8
      37.0       1.3
      38.0       2.0
      39.0       1.8
      40.0       1.9
      44.0       1.2
      47.0       1.2
      48.0       1.6
      49.0      96.7
      50.0       2.4
      51.0      31.8
      52.0      17.9
      53.0      15.6
      54.0     100.0
      55.0       4.2
      61.0       2.6
      62.0       1.3
      63.0       1.1
      89.0      16.6
      91.0       5.1

parameter neat

parameter in CDCl3

¹H NMR	300 MHz
C₃ H₄ Cl N	neat
3-chloropropionitrile

    Parameter     ppm  Hz

      D(A)         3.69
      D(B)         2.86
       J(A,A')       -10.83
       J(A,B)          7.33
       J(A,B')         5.17
       J(A',B)         5.17
       J(A',B')        7.33
       J(B,B')       -17.50
     
     HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)

     Hz     ppm     Int.

   1113.33   3.711    521
   1107.13   3.690   1000
   1100.84   3.669    580
    864.17   2.881    580
    857.88   2.860   1000
    851.67   2.839    524

¹H NMR	300 MHz
C₃ H₄ Cl N	0.04 ml : 0.5 ml CDCl₃
3-chloropropionitrile

    Parameter     ppm  Hz

      D(A)         3.704
      D(B)         2.860
       J(A,B)          6.53

     Hz     ppm     Int.

   1117.82   3.726    478
   1111.28   3.704   1000
   1104.76   3.683    532
    864.45   2.881    532
    857.92   2.860   1000
    851.39   2.838    478

in CDCl3