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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

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    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

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

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

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liquid film

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