394-47-8

2-氟苯腈(394-47-8)核磁图(¹HNMR)

产品名称:2-氟苯腈

CAS:394-47-8

分子式:C7H4FN

分子量: 121.11

InChI:InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H

InChIKey: GDHXJNRAJRCGMX-UHFFFAOYSA-N

Smiles:C(#N)C1=CC=CC=C1F

Mass

MS-NW-6420          
o-fluorobenzonitrile
C7H4FN              (Mass of molecular ion:    121)

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

      26.0       1.1
      31.0       3.0
      37.0       2.8
      38.0       1.9
      39.0       2.9
      46.0       1.5
      49.0       1.4
      50.0       8.0
      51.0       3.0
      52.0       1.4
      57.0       4.0
      60.5       1.9
      61.0       1.6
      62.0       1.1
      63.0       1.7
      64.0       1.2
      68.0       3.7
      69.0       2.5
      70.0       4.7
      74.0       2.6
      75.0       5.7
      76.0       3.4
      81.0       1.4
      88.0       1.1
      93.0       2.0
      94.0      26.1
      95.0       6.0
      99.0       1.0
     100.0       2.5
     101.0       1.4
     120.0       1.5
     121.0     100.0
     122.0       8.2

400 MHz in CDCl3

parameter in CCl4

¹H NMR	399.65 MHz
C₇ H₄ F N	0.05 ml : 0.5 ml CDCl₃
o-fluorobenzonitrile

    Assign.     Shift(ppm)

      A             7.66
      B             7.641
      C             7.309
      D             7.243

     Hz     ppm     Int.

   3072.51   7.689    181
   3070.80   7.684    262
   3067.14   7.675    229
   3065.31   7.670    445
   3064.45   7.668    401
   3063.23   7.665   1000
   3059.57   7.656    277
   3057.86   7.652    703
   3057.25   7.650    913
   3056.64   7.649    588
   3055.54   7.646    906
   3049.80   7.632    684
   3048.46   7.628    271
   2928.96   7.329    495
   2927.98   7.327    491
   2921.26   7.310    758
   2920.53   7.308    669
   2913.70   7.291    398
   2912.60   7.288    404
   2904.54   7.268    365
   2903.44   7.265    365
   2902.22   7.262    163
   2896.73   7.249    258
   2895.51   7.246    613
   2894.53   7.243    605
   2887.21   7.225    252
   2886.47   7.223    406
   2885.50   7.221    270

¹H NMR	300 MHz
C₇ H₄ F N	10 vol% in CCl₄
o-fluorobenzonitrile

    Parameter     ppm  Hz

      D(A)         7.62
      D(B)         7.29
      D(C)         7.63
      D(D)         7.22
      D(X)         6.82
       J(A,B)          7.82
       J(A,C)          1.78
       J(A,D)          0.40
       J(A,X)          6.43
       J(B,C)          7.61
       J(B,D)          1.04
       J(B,X)         -0.24
       J(C,D)          8.55
       J(C,X)          5.43
       J(D,X)          9.01
     
     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.

   2301.04   7.670    180
   2299.25   7.664    277
   2295.37   7.651    304
   2294.23   7.647    499
   2293.58   7.645    578
   2292.36   7.641    956
   2290.41   7.635    175
   2287.69   7.626    736
   2285.98   7.620   1000
   2284.91   7.616    970
   2282.54   7.608    126
   2279.93   7.600    352
   2278.38   7.595    948
   2194.86   7.316    443
   2194.01   7.313    517
   2187.42   7.291    903
   2186.13   7.287    584
   2179.84   7.266    354
   2179.50   7.265    356
   2178.50   7.262    455
   2175.31   7.251    573
   2174.41   7.248    427
   2172.14   7.240    120
   2168.48   7.228    109
   2166.33   7.221    894
   2165.29   7.218    747
   2163.57   7.212    169
   2157.81   7.193    528
   2156.34   7.188    287

in CDCl3