2-FLUOROBENZOTRICHLORIDE(488-98-2) ¹³C NMR

Product Name2-FLUOROBENZOTRICHLORIDE

CAS 488-98-2

Molecular FormulaC7H4Cl3F

Molecular Weight213.46

InChIInChI=1S/C7H4Cl3F/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H

InChIKey JYLVSNNSOWDQQX-UHFFFAOYSA-N

SmilesC1(F)=CC=CC=C1C(Cl)(Cl)Cl

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Mass

MS-NW-7296          
alpha,alpha,alpha-trichloro-o-fluorotoluene
C7H4Cl3F            (Mass of molecular ion:    212)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      31.0       1.2
      50.0       2.1
      53.0       1.2
      57.0       4.9
      61.0       3.0
      62.0       2.1
      63.0       1.2
      70.5       1.6
      71.0       2.9
      72.0       1.4
      73.0       1.2
      74.0       1.4
      75.0       1.5
      80.0       1.6
      81.0       4.6
      85.0       1.3
      86.0       1.1
      87.0       1.0
      88.5       7.0
      89.5       4.5
      91.0       1.8
      93.0       1.0
     105.0       1.6
     106.0       1.1
     107.0      19.9
     108.0       1.7
     115.0       1.3
     117.0       2.0
     141.0       4.5
     142.0       7.0
     143.0       2.7
     144.0       2.4
     177.0     100.0
     178.0       8.2
     179.0      64.4
     180.0       5.3
     181.0      10.9
     212.0       4.0
     214.0       3.9
     216.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ Cl₃ F	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha-trichloro-o-fluorotoluene

    Assign.     Shift(ppm)

      A             7.921
      B             7.443
      C             7.17
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

   3175.66   7.947     87
   3174.93   7.945    213
   3174.07   7.943    188
   3173.22   7.940    328
   3172.24   7.938    129
   3169.68   7.932     39
   3167.48   7.926    178
   3166.63   7.924    422
   3165.89   7.922    274
   3164.92   7.920    560
   3161.74   7.912     33
   3160.28   7.908     32
   3158.81   7.904    248
   3158.45   7.904    266
   3156.74   7.899    290
   2986.57   7.473    176
   2984.86   7.469    187
   2981.93   7.462    178
   2980.22   7.458    202
   2979.00   7.455    208
   2978.39   7.453    245
   2977.42   7.451    256
   2976.56   7.448    242
   2974.37   7.443    238
   2973.75   7.441    243
   2972.66   7.439    247
   2972.05   7.437    257
   2970.83   7.434    258
   2969.12   7.430    233
   2966.19   7.422    235
   2964.48   7.418    232
   2875.24   7.195    256
   2874.02   7.192    839
   2873.41   7.190    468
   2870.85   7.184     57
   2867.80   7.176    260
   2867.31   7.175    286
   2866.46   7.173   1000
   2865.23   7.170    534
   2862.79   7.164    397
   2861.82   7.161    300
   2859.74   7.156    210
   2859.01   7.154    287
   2858.52   7.153    288
   2857.79   7.151    244
   2854.61   7.143    313
   2853.39   7.140    267

in CDCl3