401-80-9

3-Fluorobenzotrifluoride(401-80-9) MS

Product Name3-Fluorobenzotrifluoride

CAS 401-80-9

Molecular FormulaC7H4F4

Molecular Weight164.1

InChIInChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H

InChIKey GBOWGKOVMBDPJF-UHFFFAOYSA-N

SmilesC1(F)=CC=CC(C(F)(F)F)=C1

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3-Fluorobenzotrifluoride(401-80-9) MS
Mass

MS-IW-1254          
alpha,alpha,alpha,3-tetrafluorotoluene
C7H4F4              (Mass of molecular ion:    164)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       1.2
      50.0       3.2
      51.0       1.6
      57.0       1.5
      62.0       1.3
      63.0       2.3
      68.0       1.7
      69.0       4.1
      72.0       1.0
      72.5       1.7
      74.0       2.1
      75.0       9.6
      82.0       1.9
      88.0       1.2
      93.0       1.5
      94.0       2.3
      95.0       9.5
      99.0       1.1
     113.0       2.6
     114.0      42.1
     115.0       2.8
     125.0       2.3
     143.0       2.7
     144.0       2.1
     145.0      47.7
     146.0       3.8
     163.0      30.5
     164.0     100.0
     165.0       7.6

400 MHz in CDCl3

3-Fluorobenzotrifluoride(401-80-9) MS

¹H NMR	399.65 MHz
C₇ H₄ F₄	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha,3-tetrafluorotoluene

    Assign.     Shift(ppm)

      A             7.43
      B             7.41
      C             7.300
      D             7.221

     Hz     ppm     Int.

   2984.38   7.468    162
   2978.76   7.454    172
   2976.32   7.448    474
   2971.19   7.435    485
   2968.38   7.428    452
   2963.38   7.415    621
   2962.77   7.414    619
   2962.04   7.412    621
   2960.45   7.408    996
   2959.84   7.407   1000
   2954.22   7.393    233
   2953.61   7.391    297
   2952.64   7.389    389
   2952.03   7.387    397
   2924.56   7.318    354
   2924.07   7.317    364
   2922.49   7.313    515
   2922.00   7.312    520
   2920.41   7.308    392
   2915.77   7.296    361
   2915.16   7.295    373
   2913.70   7.291    515
   2913.09   7.290    535
   2912.48   7.288    467
   2911.62   7.286    412
   2895.63   7.246    233
   2895.14   7.245    268
   2894.29   7.243    290
   2893.80   7.241    293
   2893.07   7.240    266
   2892.46   7.238    253
   2891.85   7.236    250
   2887.08   7.225    429
   2886.72   7.224    432
   2885.13   7.220    529
   2883.18   7.215    384
   2879.64   7.206    187
   2878.91   7.204    209
   2877.81   7.201    246
   2877.32   7.200    261
   2876.95   7.199    257
   2876.22   7.197    210
   2875.37   7.195    201
   2874.76   7.194    182

in CDCl3