阿爾法,阿爾法,阿爾法位-三氟-間-甲苯異硫氰(1840-19-3)核磁圖(¹HNMR)

產(chǎn)品名稱:阿爾法,阿爾法,阿爾法位-三氟-間-甲苯異硫氰

CAS:1840-19-3

分子式:C8H4F3NS

分子量: 203.18

InChI:InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

InChIKey: GFEPANUKFYVALF-UHFFFAOYSA-N

Smiles:C1(N=C=S)=CC=CC(C(F)(F)F)=C1

Mass

MS-NW-7836          
m-(trifluoromethyl)phenyl isothiocyanate
C8H4F3NS            (Mass of molecular ion:    203)

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

      31.0       1.1
      37.0       1.4
      38.0       1.6
      39.0       1.8
      44.0       1.1
      45.0       1.0
      50.0       5.7
      51.0       2.8
      57.0       2.3
      62.0       1.3
      63.0       2.6
      64.0       1.5
      69.0       4.3
      70.0       1.9
      74.0       2.9
      75.0      10.3
      76.0       2.5
      76.5       1.2
      81.0       1.1
      88.0       1.3
      90.0       1.7
      94.0       1.1
      95.0       9.9
      99.0       1.7
     101.5       4.0
     102.0       1.1
     108.0       1.0
     119.0       1.4
     121.0       1.2
     125.0       4.9
     126.0       2.4
     134.0       1.4
     139.0       2.1
     145.0      51.7
     146.0       4.3
     152.0       1.5
     153.0       4.1
     159.0       1.7
     170.0       1.2
     183.0       1.0
     184.0       8.2
     202.0       3.3
     203.0     100.0
     204.0      10.5
     205.0       5.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₄ F₃ N S	0.040 g : 0.5 ml CDCl₃
m-(trifluoromethyl)phenyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.51
      B             7.48
      C             7.433
      D             7.373

     Hz     ppm     Int.

   3013.18   7.540     47
   3007.45   7.526    191
   3005.86   7.522    341
   3005.25   7.520    324
   3004.15   7.517    262
   3003.54   7.516    240
   2999.51   7.506    582
   2999.02   7.505    670
   2998.54   7.503    679
   2997.92   7.502    986
   2997.44   7.501   1000
   2996.34   7.498    721
   2995.61   7.496    913
   2994.87   7.494    889
   2994.26   7.493    656
   2991.46   7.486     99
   2988.16   7.477    655
   2987.43   7.476    905
   2986.82   7.474    712
   2983.28   7.465     79
   2982.54   7.463     77
   2980.22   7.458    287
   2979.61   7.456    389
   2978.88   7.454    314
   2973.02   7.440    450
   2972.29   7.438    630
   2971.56   7.436    771
   2970.83   7.434    942
   2970.21   7.433    917
   2969.60   7.431    739
   2968.63   7.429    657
   2968.02   7.427    455
   2962.77   7.414     53
   2960.82   7.409     60
   2959.72   7.406     54
   2957.89   7.402     48
   2956.91   7.399     39
   2951.78   7.386    430
   2951.29   7.385    462
   2950.20   7.382    544
   2949.58   7.381    643
   2948.12   7.377    367
   2947.39   7.375    332
   2944.21   7.367    318
   2943.85   7.367    340
   2942.14   7.362    510
   2940.55   7.358    275
   2940.06   7.357    262

in CDCl3