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542-76-7

3-氯丙腈(542-76-7)红外图谱(IR1)

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

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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

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

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

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liquid film

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4880 A,200 M,liquid

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