36140-83-7

1-氰基乙酰-3,5-二甲基吡唑(36140-83-7)红外图谱(IR2)

产品名称:1-氰基乙酰-3,5-二甲基吡唑

CAS:36140-83-7

分子式:C8H9N3O

分子量: 163.18

InChI:InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3

InChIKey: DDWZYWSLHBDVGR-UHFFFAOYSA-N

Smiles:C(N1N=C(C)C=C1C)(=O)CC#N

Mass

MS-IW-2764          
3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropionitrile
C8H9N3O             (Mass of molecular ion:    163)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       2.0
      26.0       1.8
      27.0       4.7
      28.0       8.0
      29.0       1.8
      30.0       1.6
      38.0       4.3
      39.0      18.0
      40.0      15.3
      41.0      27.4
      42.0      10.7
      43.0       2.3
      44.0      20.3
      51.0       2.2
      52.0       3.0
      53.0       2.4
      54.0      14.7
      55.0       6.3
      56.0       2.7
      63.0       1.5
      65.0       4.3
      66.0       2.5
      67.0       6.1
      68.0       6.4
      69.0       2.7
      81.0      14.6
      82.0       1.6
      94.0       1.2
      95.0      81.9
      96.0     100.0
      97.0       6.2
     121.0       2.8
     122.0       1.4
     123.0       1.4
     135.0       4.5
     163.0      13.3
     164.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₉ N₃ O	0.025 g : 0.5 ml DMSO-d₆
3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropionitrile

    Assign.     Shift(ppm)

      A             5.750
      B             3.861
      C     *1      2.127
      D     *1      2.125

     Hz     ppm     Int.

   2298.19   5.751    129
   1543.18   3.862    499
    849.89   2.127   1000
    849.34   2.126    948

in DMSO-d6

KBr disc

nujol mull

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