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Back ChemicalBook Home>CAS DataBase List>462-06-6More Spectrum> Fluorobenzene(462-06-6) 13C NMR

Fluorobenzene(462-06-6) 13C NMR

Product NameFluorobenzene

CAS462-06-6

Molecular FormulaC6H5F

Molecular Weight96.1

InChIInChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H

InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N

SmilesC1(F)=CC=CC=C1


  • Mass

    MS-NW-0529          
    fluorobenzene
    C6H5F               (Mass of molecular ion:     96)
    

       Source Temperature: 230 °C
       Sample Temperature: 140 °C
       Reservoir, 75 eV
    

          37.0       1.3
          38.0       1.7
          39.0       3.2
          48.0       1.7
          50.0       7.3
          51.0       3.6
          57.0       2.8
          63.0       2.4
          68.0       1.7
          69.0       2.5
          70.0      17.3
          74.0       2.3
          75.0       5.0
          76.0       1.8
          77.0       1.2
          94.0       1.6
          95.0       6.5
          96.0     100.0
          97.0       6.6
    

90 MHz in CDCl3

parameter in CCl4


  • 1H NMR 89.56 MHz
    C6 H5 F 0.04 ml : 0.5 ml CDCl3
    fluorobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.31 B 7.13 C 7.03 A,B AND C WERE CONFIRMED BY LAOCN PROGRAM. HPM-02-295 IN CCL4

         Hz     ppm     Int.
    

        667.69   7.456    125
        666.94   7.447    131
        666.31   7.440    148
        664.63   7.422     97
        663.94   7.414     99
        663.56   7.410     91
        662.31   7.396    150
        660.19   7.372    421
        659.06   7.359    349
        658.31   7.351    386
        657.19   7.338    304
        655.38   7.318    303
        654.31   7.306    512
        653.94   7.302    513
        651.81   7.278    785
        651.00   7.269    835
        648.69   7.244    240
        647.88   7.235    324
        646.25   7.216    976
        645.44   7.207    562
        643.94   7.191    402
        642.88   7.179    550
        642.00   7.169    750
        640.69   7.154    599
        638.94   7.135    812
        638.00   7.124   1000
        636.06   7.103    702
        635.31   7.094    733
        630.88   7.045    719
        630.13   7.036    888
        628.44   7.017    974
        625.94   6.990    237
        623.44   6.962    266
        622.25   6.948    231
        621.50   6.940    419
        620.06   6.924    345
    


  • 1H NMR 300 MHz
    C6 H5 F 10 wt% in CCl4
    fluorobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.973 D(B) 7.241 D(C) 7.034 J(A,A') 2.74 J(A,B) 8.36 J(A,B') 0.43 J(A,C) 1.07 J(A,X) 8.91 J(A',B) 0.43 J(A',B') 8.36 J(A',C) 1.07 J(A',X) 8.91 J(B,B') 1.82 J(B,C) 7.47 J(B,X) 5.69 J(B',C) 7.47 J(B',X) 5.69 J(C,X) 0.22 CASTELLANO,S. ET AL. TETRAHEDRON LETT. 46, 4635 (1967)

         Hz     ppm     Int.
    

       2186.05   7.287     61
       2183.68   7.279    335
       2181.46   7.272    170
       2178.39   7.261    394
       2176.27   7.254    785
       2175.19   7.251    589
       2172.61   7.242    143
       2170.65   7.235    744
       2169.95   7.233    768
       2167.72   7.226    734
       2164.98   7.217    116
       2162.49   7.208    506
       2160.89   7.203    292
       2118.41   7.061    295
       2117.34   7.058    557
       2116.27   7.054    351
       2111.46   7.038    214
       2109.78   7.033   1000
       2107.36   7.025    166
       2103.54   7.012    323
       2102.50   7.008    351
       2101.09   7.004    914
       2099.92   7.000    829
       2097.68   6.992    222
       2093.36   6.978    831
       2092.30   6.974    806
       2091.13   6.970    963
       2088.30   6.961    250
       2085.26   6.951    500
       2082.45   6.941    818
       2080.18   6.934    114
    

in CDCl3



CCl4 solution



liquid film



4880 A,200 M,liquid



Fluorobenzene(462-06-6) 13C NMR Atlas of Related Products

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