1897-52-5

2,6-二氟苯腈(1897-52-5)Raman光谱

产品名称:2,6-二氟苯腈

CAS:1897-52-5

分子式:C7H3F2N

分子量: 139.1

InChI:InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

InChIKey: BNBRIFIJRKJGEI-UHFFFAOYSA-N

Smiles:C(#N)C1=C(F)C=CC=C1F

Mass

MS-IW-9018          
2,6-difluorobenzonitrile
C7H3F2N             (Mass of molecular ion:    139)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      31.0       4.0
      37.0       1.4
      38.0       1.2
      50.0       2.3
      51.0       1.6
      56.0       1.1
      57.0       2.9
      61.0       1.9
      62.0       3.1
      63.0       2.6
      64.0       2.0
      68.0       3.0
      69.0       1.5
      69.5       2.9
      70.0       1.6
      74.0       1.1
      75.0       4.5
      81.0       1.5
      82.0       1.3
      87.0       1.4
      88.0       9.2
      89.0       4.0
      93.0       1.5
      94.0       3.7
      95.0       1.2
      99.0       1.4
     100.0       1.1
     112.0      13.4
     113.0       3.3
     119.0       2.1
     139.0     100.0
     140.0       8.0

400 MHz in CDCl3

parameter in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₃ F₂ N	0.042 g : 0.5 ml CDCl₃
2,6-difluorobenzonitrile

    Assign.     Shift(ppm)

      A             7.644
      B             7.089

     Hz     ppm     Int.

   3070.31   7.683    151
   3063.96   7.667    306
   3061.65   7.661    259
   3057.62   7.651    179
   3055.42   7.646    615
   3053.10   7.640    189
   3048.95   7.630    263
   3046.75   7.624    338
   3040.41   7.608    170
   2842.53   7.113    374
   2841.67   7.111    492
   2840.94   7.109    688
   2838.62   7.103     54
   2833.86   7.091   1000
   2833.01   7.089    881
   2832.28   7.087    955
   2828.61   7.078     54
   2825.20   7.070    630
   2824.46   7.068    454
   2823.61   7.066    348

¹H NMR	300 MHz
C₇ H₃ F₂ N	in DMSO-d₆ at 60C
2,6-difluorobenzonitrile

    Parameter     ppm  Hz

      D(A)         7.37
      D(B)         7.91
       J(A,A')         0.8
       J(A,B)          8.7
       J(A,X)          9.1
       J(A,X')        -0.9
       J(A',B)         8.7
       J(A',X)        -0.9
       J(A',X')        9.1
       J(B,X)          6.6
       J(B,X')         6.6
       J(X,X')         0.0
     
     ABRAHAM,R.J. & MACDONALD,D.B. J.CHEM.SOC. B 1967, 835

     Hz     ppm     Int.

   2388.52   7.962     93
   2381.75   7.939    209
   2379.86   7.933    182
   2375.19   7.917    123
   2373.09   7.910    396
   2371.17   7.904    142
   2366.58   7.889    165
   2364.44   7.881    214
   2357.95   7.860    115
   2219.45   7.398    555
   2210.73   7.369   1000
   2202.26   7.341    518

in CDCl3