367-11-3

1,2-二氟苯(367-11-3)Raman光谱

产品名称:1,2-二氟苯

CAS:367-11-3

分子式:C6H4F2

分子量: 114.09

InChI:InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey: GOYDNIKZWGIXJT-UHFFFAOYSA-N

Smiles:C1(F)=CC=CC=C1F

Mass

MS-NW-9256          
o-difluorobenzene
C6H4F2              (Mass of molecular ion:    114)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       1.3
      37.0       1.0
      38.0       1.5
      39.0       1.0
      50.0       4.5
      57.0       5.7
      62.0       1.8
      63.0      13.4
      64.0       2.2
      68.0       2.1
      69.0       1.2
      70.0       2.0
      74.0       1.1
      75.0       3.2
      81.0       2.3
      88.0      14.2
      94.0       2.4
      95.0       1.6
     113.0       2.7
     114.0     100.0
     115.0       6.6

400 MHz in CDCl3

parameter in CCl4

¹H NMR	399.65 MHz
C₆ H₄ F₂	0.05 ml : 0.5 ml CDCl₃
o-difluorobenzene

    Assign.     Shift(ppm)

      A             7.124
      B             7.053

     Hz     ppm     Int.

   2867.43   7.175     59
   2866.70   7.174     65
   2863.40   7.165    341
   2859.62   7.156    415
   2857.42   7.150    345
   2856.93   7.149    372
   2853.52   7.141    704
   2850.22   7.132    555
   2848.51   7.128    392
   2847.78   7.126    557
   2844.12   7.117   1000
   2841.19   7.110    510
   2839.36   7.105    309
   2838.38   7.103    333
   2834.84   7.094    525
   2831.42   7.085    200
   2828.00   7.077    189
   2826.05   7.072    276
   2824.34   7.068    692
   2823.00   7.064    794
   2822.14   7.062    831
   2820.68   7.058    857
   2819.09   7.054    481
   2817.99   7.052    810
   2817.63   7.051    823
   2815.80   7.046    591
   2814.58   7.043    699
   2813.48   7.040    377
   2812.74   7.039    491
   2811.89   7.036    327
   2811.04   7.034    361
   2808.96   7.029    120
   2807.74   7.026     77
   2807.01   7.024     63
   2804.81   7.019     54

¹H NMR	300 MHz
C₆ H₄ F₂	15 vol% in CCl₄
o-difluorobenzene

    Parameter     ppm  Hz

      D(A)         7.017
      D(B)         7.101
      D(X)       -25.567
       J(A,A')         7.69
       J(A,B)          8.30
       J(A,B')         1.62
       J(A,X)          4.43
       J(A,X')        -1.45
       J(A',B)         1.62
       J(A',B')        8.30
       J(A',X)        -1.45
       J(A',X')        4.43
       J(B,B')         0.24
       J(B,X)         10.38
       J(B,X')         7.93
       J(B',X)         7.93
       J(B',X')       10.38
       J(X,X')       -21.16
     
     ABRAHAM,R.J. &.COOPER,M.A. J.CHEM.SOC. B 1968, 1094
     F-19 REFERENCE : C6F3CL3

     Hz     ppm     Int.

   2149.11   7.164     22
   2148.48   7.162     25
   2144.96   7.150    231
   2141.21   7.137    311
   2139.05   7.130    241
   2138.49   7.128    252
   2136.77   7.123    235
   2135.29   7.118   1000
   2133.90   7.113    341
   2131.88   7.106    266
   2128.66   7.096    243
   2127.25   7.091    473
   2126.14   7.087    661
   2124.92   7.083    406
   2121.94   7.073    159
   2117.57   7.059    417
   2116.15   7.054    151
   2114.84   7.049    391
   2113.51   7.045    314
   2112.31   7.041    510
   2110.89   7.036    604
   2106.49   7.022    530
   2105.84   7.019    500
   2104.83   7.016    941
   2102.72   7.009    485
   2101.23   7.004    465
   2098.84   6.996    252
   2097.42   6.991    589
   2095.04   6.983    111

in CDCl3