3-Chloropropiononitrile(542-76-7) IR1

Product Name3-Chloropropiononitrile

CAS 542-76-7

Molecular FormulaC3H4ClN

Molecular Weight89.52

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

InChIKey GNHMRTZZNHZDDM-UHFFFAOYSA-N

SmilesC(#N)CCCl

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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 in CDCl3

parameter neat

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

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

in CDCl3