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107-13-1

丙烯腈(107-13-1)红外图谱(IR2)

产品名称:丙烯腈

CAS:107-13-1

分子式:C3H3N

分子量: 53.06

InChI:InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N

Smiles:C(#N)C=C

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    Mass

    MS-NW-2179          
    acrylonitrile
    C3H3N               (Mass of molecular ion:     53)
    

       Source Temperature: 280 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          12.0       1.3
          18.0       1.1
          24.0       1.7
          25.0       5.4
          26.0      83.6
          27.0      13.2
          28.0       2.8
          36.0       1.4
          37.0       3.0
          38.0       4.2
          39.0       1.5
          50.0       5.8
          51.0      28.2
          52.0      72.1
          53.0     100.0
          54.0       3.6
    

parameter neat

90 MHz in CDCl3

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    1H NMR 300 MHz
    C3 H3 N neat
    acrylonitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.077 D(B) 6.203 D(C) 5.703 J(A,B) 0.91 J(A,C) 11.75 J(B,C) 17.92 HOBGOOD,R.T. ET AL. J.CHEM.PHYS. 39, 2501 (1963)

         Hz     ppm     Int.
    

       1870.85   6.236    758
       1869.89   6.233    769
       1853.01   6.177    937
       1852.03   6.173    998
       1829.75   6.099    770
       1828.78   6.096    784
       1818.02   6.060   1000
       1817.05   6.057    913
       1724.85   5.749    956
       1713.12   5.710    768
       1707.01   5.690    747
       1695.27   5.651    613
    

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    1H NMR 89.56 MHz
    C3 H3 N 0.02 ml : 0.5 ml CDCl3
    acrylonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.24 B 6.11 C 5.69

         Hz     ppm     Int.
    

        569.25   6.357    443
        567.69   6.339    458
        551.88   6.163    657
        550.31   6.145   1000
        548.81   6.128     35
        540.56   6.036    895
        539.06   6.019    551
        519.94   5.806    950
        508.44   5.678    444
        502.56   5.612    495
        491.06   5.484    297
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,100M,liquid

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