1072-85-1

邻溴氟苯(1072-85-1)Raman光谱

产品名称:邻溴氟苯

CAS:1072-85-1

分子式:C6H4BrF

分子量: 175

InChI:InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey: IPWBFGUBXWMIPR-UHFFFAOYSA-N

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

Mass

MS-NW-6108          
o-bromofluorobenzene
C6H4BrF             (Mass of molecular ion:    174)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      31.0       2.6
      37.0       3.6
      38.0       3.1
      39.0       2.4
      47.0       2.1
      49.0       2.6
      50.0      11.9
      51.0       5.1
      56.0       1.6
      57.0       1.3
      61.0       2.4
      62.0       2.8
      63.0       2.4
      68.0       8.2
      69.0       8.0
      73.0       1.9
      74.0       8.2
      75.0      36.1
      76.0       3.2
      79.0       1.3
      81.0       1.2
      87.0       4.9
      88.0       4.8
      92.0       1.9
      93.0       3.0
      94.0       9.7
      95.0     100.0
      96.0       6.7
     174.0      96.7
     175.0       7.2
     176.0      94.5
     177.0       6.3

400 MHz in CDCl3

parameter in CCl4

¹H NMR	399.65 MHz
C₆ H₄ Br F	0.05 ml : 0.5 ml CDCl₃
o-bromofluorobenzene

    Assign.     Shift(ppm)

      A             7.518
      B             7.249
      C             7.088
      D             6.996

     Hz     ppm     Int.

   3019.78   7.557     30
   3017.33   7.550     39
   3015.75   7.546     44
   3013.06   7.540    643
   3011.47   7.536    666
   3006.10   7.522    698
   3004.76   7.519    858
   3003.42   7.516    823
   2998.17   7.502    679
   2996.46   7.498    739
   2991.94   7.487     34
   2915.89   7.297     30
   2914.18   7.292     39
   2913.57   7.291     35
   2912.48   7.288     37
   2911.62   7.286     34
   2908.81   7.279    338
   2907.10   7.275    335
   2903.81   7.266    344
   2902.22   7.262    400
   2901.37   7.260    483
   2900.51   7.258    524
   2899.78   7.256    462
   2898.93   7.254    494
   2896.48   7.248    434
   2895.63   7.246    496
   2894.78   7.244    483
   2893.92   7.242    518
   2893.07   7.240    551
   2891.48   7.236    494
   2888.18   7.227    485
   2886.84   7.224    534
   2886.47   7.223    496
   2882.69   7.214     31
   2857.30   7.150     35
   2856.20   7.147     36
   2855.35   7.145     40
   2854.00   7.142     41
   2848.75   7.129     45
   2847.66   7.126     53
   2846.56   7.123     60
   2845.46   7.120     69
   2841.80   7.111    728
   2840.33   7.108    785
   2836.91   7.099     84
   2833.25   7.090    907
   2831.54   7.086   1000
   2827.15   7.075     69
   2824.71   7.068    598
   2823.24   7.065    641
   2820.56   7.058     53
   2818.85   7.054     43
   2817.14   7.050     32
   2816.16   7.047     32
   2813.48   7.040     32
   2811.65   7.036     38
   2809.94   7.032     50
   2808.47   7.028     52
   2804.08   7.017    596
   2803.59   7.016    546
   2802.61   7.013    590
   2802.00   7.012    509
   2796.14   6.997    953
   2795.53   6.995    828
   2794.56   6.993    909
   2791.14   6.984     65
   2788.70   6.978    484
   2788.09   6.977    447
   2787.23   6.975    469
   2786.62   6.973    420
   2783.69   6.966     31

¹H NMR	300 MHz
C₆ H₄ Br F	10 vol% in CCl₄
o-bromofluorobenzene

    Parameter     ppm  Hz

      D(A)         7.50
      D(B)         6.97
      D(C)         7.22
      D(D)         7.06
      D(X)         7.07
       J(A,B)          7.96
       J(A,C)          1.66
       J(A,D)          0.26
       J(A,X)          6.80
       J(B,C)          7.40
       J(B,D)          1.47
       J(B,X)         -0.64
       J(C,D)          8.21
       J(C,X)          4.79
       J(D,X)          8.50
     
     ROARK,J.L. & SMITH,W.B. J.PHYS.CHEM. 73,1046 (1969)
     F-19 REFERENCE : 1,1,2,2-TETRACHLORO-3,3,4,4-TETRAFLUOROCYCLOBUTANE

     Hz     ppm     Int.

   2258.29   7.528    506
   2256.65   7.522    528
   2251.36   7.505    638
   2249.94   7.500    845
   2248.75   7.496    655
   2243.46   7.478    556
   2241.86   7.473    607
   2177.53   7.258    238
   2175.86   7.253    235
   2172.55   7.242    279
   2170.85   7.236    352
   2170.21   7.234    399
   2169.31   7.231    433
   2168.55   7.228    385
   2167.67   7.226    384
   2164.60   7.215    431
   2163.03   7.210    466
   2162.01   7.207    469
   2160.32   7.201    407
   2157.08   7.190    412
   2155.52   7.185    391
   2126.77   7.089    601
   2125.26   7.084    686
   2118.38   7.061   1000
   2116.72   7.056    918
   2110.32   7.034    467
   2108.51   7.028    500
   2099.71   6.999    367
   2098.77   6.996    480
   2098.03   6.993    473
   2097.28   6.991    413
   2091.58   6.972    685
   2090.60   6.969    747
   2090.06   6.967    810
   2084.39   6.948    363
   2083.54   6.945    359
   2082.58   6.942    356
   2082.05   6.940    336

in CDCl3