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Back ChemicalBook Home>CAS DataBase List>625-98-9More Spectrum> 1-Chloro-3-fluorobenzene(625-98-9) Raman

1-Chloro-3-fluorobenzene(625-98-9) Raman

Molecular FormulaC6H4ClF

Molecular Weight130.55

InChIInChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H

InChIKey VZHJIJZEOCBKRA-UHFFFAOYSA-N

SmilesC1(Cl)=CC=CC(F)=C1


  • Mass

    MS-NW-1004          
    m-chlorofluorobenzene
    C6H4ClF             (Mass of molecular ion:    130)
    

       Source Temperature: 260 °C
       Sample Temperature: 130 °C
       Reservoir, 75 eV
    

          31.0       1.1
          37.0       1.8
          38.0       1.5
          39.0       1.0
          49.0       1.2
          50.0       5.9
          51.0       2.3
          57.0       1.1
          61.0       1.4
          62.0       1.3
          63.0       1.8
          65.0       2.7
          66.0       1.0
          68.0       3.3
          69.0       3.4
          70.0       1.0
          73.0       1.6
          74.0       4.4
          75.0      14.6
          76.0       1.2
          93.0       2.0
          94.0       6.2
          95.0      41.0
          96.0       2.7
         109.0       1.3
         130.0     100.0
         131.0       6.7
         132.0      31.6
         133.0       2.1
    

400 MHz in CDCl3

90 MHz in CDCl3

parameter in TMS


  • 1H NMR 399.65 MHz
    C6 H4 Cl F 0.05 ml : 0.5 ml CDCl3
    m-chlorofluorobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.213 B 7.097 C 7.055 D 6.926

         Hz     ppm     Int.
    

       2894.65   7.243    420
       2888.55   7.228    492
       2886.35   7.223    942
       2880.25   7.207   1000
       2878.30   7.203    664
       2872.19   7.187    689
       2845.70   7.121     45
       2844.60   7.118     62
       2843.87   7.116     92
       2842.77   7.114    133
       2841.43   7.110    649
       2841.19   7.110    649
       2840.45   7.108    750
       2839.60   7.106    765
       2838.50   7.103    784
       2835.21   7.095     70
       2833.37   7.090    455
       2832.40   7.088    507
       2831.42   7.085    652
       2830.44   7.083    625
       2826.17   7.072    635
       2824.10   7.067    851
       2822.02   7.062    528
       2819.70   7.056     77
       2817.63   7.051    622
       2815.31   7.045    838
       2813.23   7.040    571
       2780.03   6.957     30
       2777.83   6.951    487
       2776.86   6.949    538
       2775.39   6.945    450
       2774.41   6.943    440
       2769.53   6.930    821
       2768.43   6.928    834
       2766.97   6.924    777
       2765.99   6.922    766
       2761.11   6.909    425
       2760.13   6.907    431
       2758.67   6.903    390
       2757.69   6.901    384
    


  • 1H NMR 89.56 MHz
    C6 H4 Cl F 0.02 ml : 0.5 ml CDCl3
    m-chlorofluorobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.83 to 7.41

         Hz     ppm     Int.
    

        662.81   7.401    144
        655.06   7.315    190
        654.31   7.306    307
        649.13   7.248    393
        648.06   7.237    146
        646.50   7.219    649
        643.06   7.181    253
        641.94   7.168    486
        641.25   7.161   1000
        640.00   7.147    591
        639.25   7.138    685
        638.69   7.132    752
        636.81   7.111    317
        634.88   7.089    216
        633.50   7.074    247
        632.38   7.061    403
        631.94   7.057    319
        630.88   7.045    314
        630.25   7.038    443
        629.81   7.033    438
        628.56   7.019    319
        627.75   7.010    200
        624.69   6.976    204
        624.06   6.969    324
        623.19   6.959    173
        621.81   6.943    287
        620.63   6.930    141
        614.56   6.862    246
    


  • 1H NMR 300 MHz
    C6 H4 Cl F 10 mol% in TMS
    m-chlorofluorobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.980 D(B) 6.814 D(C) 7.094 D(D) 7.009 J(A,B) 2.45 J(A,C) 0.39 J(A,D) 2.01 J(A,X) 8.66 J(B,C) 8.42 J(B,D) 0.89 J(B,X) 8.23 J(C,D) 8.02 J(C,X) 6.08 J(D,X) -0.59 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)

         Hz     ppm     Int.
    

       2140.42   7.135    196
       2138.50   7.128     78
       2133.83   7.113    336
       2131.93   7.106    485
       2126.06   7.087    557
       2124.76   7.083    308
       2123.67   7.079    360
       2118.21   7.061    433
       2117.85   7.059    439
       2107.70   7.026    472
       2106.43   7.021    699
       2105.74   7.019    671
       2104.52   7.015    715
       2100.61   7.002    391
       2100.05   7.000    348
       2098.79   6.996   1000
       2097.10   6.990    932
       2091.80   6.973    354
       2089.70   6.966    588
       2087.65   6.959    319
       2053.93   6.846    281
       2052.88   6.843    284
       2051.51   6.838    271
       2050.47   6.835    250
       2045.83   6.819    423
       2043.85   6.813    493
       2042.20   6.807    460
       2037.78   6.793    232
       2036.51   6.788    231
       2035.22   6.784    240
       2033.97   6.780    201
    

in CDCl3



liquid film



4880 A,100M,liquid



1-Chloro-3-fluorobenzene(625-98-9) Raman Atlas of Related Products

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