1493-27-2

1-氟-2-硝基苯(1493-27-2)核磁图(¹HNMR)

产品名称:1-氟-2-硝基苯

CAS:1493-27-2

分子式:C6H4FNO2

分子量: 141.1

InChI:InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

InChIKey: PWKNBLFSJAVFAB-UHFFFAOYSA-N

Smiles:C1(F)=CC=CC=C1[N+]([O-])=O

Mass

MS-NW-1006          
o-fluoronitrobenzene
C6H4FNO2            (Mass of molecular ion:    141)

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

      18.0       2.3
      26.0       1.4
      27.0       2.7
      28.0       5.3
      30.0      50.0
      31.0       5.6
      32.0       1.0
      37.0       5.1
      38.0       4.8
      39.0       6.6
      41.0       1.2
      42.0       1.0
      43.0       1.8
      45.0       2.2
      46.0       1.8
      49.0       2.7
      50.0      19.0
      51.0      13.1
      52.0       1.1
      56.0       2.6
      57.0      19.6
      58.0       1.0
      61.0       3.3
      62.0       3.8
      63.0       5.7
      64.0       1.2
      68.0      11.2
      69.0      18.6
      70.0       1.1
      73.0       2.2
      74.0      13.1
      75.0     100.0
      76.0       8.1
      81.0       2.0
      82.0       2.4
      83.0      64.1
      84.0       3.8
      92.0       2.1
      93.0       3.4
      94.0      10.1
      95.0      98.0
      96.0       6.6
     111.0      41.7
     112.0       2.9
     125.0       4.8
     141.0      91.6
     142.0       6.6

parameter in CCl4

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ F N O₂	10 vol% in CCl₄
o-fluoronitrobenzene

    Parameter     ppm  Hz

      D(A)         8.03
      D(B)         7.33
      D(C)         7.66
      D(D)         7.31
      D(X)        -4.27
       J(A,B)          8.18
       J(A,C)          1.75
       J(A,D)          0.31
       J(A,X)          7.59
       J(B,C)          7.40
       J(B,D)          1.27
       J(B,X)         -0.93
       J(C,D)          8.30
       J(C,X)          4.35
       J(D,X)         10.68
     
     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.

   2417.99   8.060    455
   2416.15   8.054    459
   2413.99   8.047     76
   2413.56   8.045     75
   2412.56   8.042     57
   2409.57   8.032    691
   2408.00   8.027    679
   2402.00   8.007    452
   2400.30   8.001    486
   2309.19   7.697    227
   2307.44   7.691    227
   2304.71   7.682    254
   2302.94   7.676    278
   2301.65   7.672    351
   2301.04   7.670    365
   2300.13   7.667    330
   2299.08   7.664    310
   2297.30   7.658    315
   2296.55   7.655    346
   2295.58   7.652    339
   2294.88   7.650    339
   2293.52   7.645    341
   2291.76   7.639    311
   2289.08   7.630    315
   2287.41   7.625    299
   2207.88   7.360    305
   2206.49   7.355    431
   2205.64   7.352    470
   2202.95   7.343    623
   2201.66   7.339    622
   2200.49   7.335    410
   2198.33   7.328    934
   2194.70   7.316    501
   2193.33   7.311    597
   2192.32   7.308    816
   2190.95   7.303   1000
   2184.14   7.280    475
   2182.67   7.276    410

¹H NMR	89.56 MHz
C₆ H₄ F N O₂	0.04 ml : 0.5 ml CDCl₃
o-fluoronitrobenzene

    Assign.     Shift(ppm)

      A             8.061
      B             7.651
      C          7.44 to 7.18

     Hz     ppm     Int.

    731.25   8.165    149
    730.38   8.156    146
    729.31   8.144    234
    723.63   8.080    309
    721.31   8.054    392
    715.88   7.994    211
    713.69   7.969    292
    693.75   7.747    143
    691.81   7.725    215
    689.25   7.696    338
    687.94   7.682    260
    686.25   7.663    279
    685.63   7.656    224
    684.06   7.639    309
    682.56   7.622    375
    680.69   7.601    344
    678.13   7.572    374
    676.19   7.551    327
    664.00   7.415    497
    663.50   7.409    616
    662.50   7.398   1000
    655.75   7.322    532
    654.69   7.311    911
    653.38   7.296    583
    652.88   7.290    494
    651.88   7.279    362
    648.38   7.240    184
    647.56   7.231    215
    646.88   7.223    195
    646.06   7.214    188
    645.25   7.205    251
    643.75   7.188    228

in CDCl3