107-13-1

丙烯腈(107-13-1)红外图谱(IR1)

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

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

¹H NMR	300 MHz
C₃ H₃ N	neat
acrylonitrile

    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

¹H NMR	89.56 MHz
C₃ H₃ N	0.02 ml : 0.5 ml CDCl₃
acrylonitrile

    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