98-46-4

3-Nitrobenzotrifluoride(98-46-4) IR1

Product Name3-Nitrobenzotrifluoride

CAS 98-46-4

Molecular FormulaC7H4F3NO2

Molecular Weight191.11

InChIInChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H

InChIKey WHNAMGUAXHGCHH-UHFFFAOYSA-N

SmilesC1([N+]([O-])=O)=CC=CC(C(F)(F)F)=C1

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3-Nitrobenzotrifluoride(98-46-4) IR1
Mass

MS-NW-0793          
alpha,alpha,alpha-trifluoro-3-nitrotoluene
C7H4F3NO2           (Mass of molecular ion:    191)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       2.7
      30.0      11.6
      31.0       1.0
      37.0       1.4
      38.0       1.9
      39.0       1.8
      50.0       9.8
      51.0       3.2
      57.0       3.4
      61.0       1.0
      62.0       1.5
      63.0       2.7
      69.0       4.7
      73.0       1.1
      74.0       6.0
      75.0      15.5
      76.0       3.9
      81.0       1.5
      83.0       2.8
      94.0       1.6
      95.0      21.0
      96.0       1.3
      99.0       2.8
     113.0       3.3
     119.0       2.6
     125.0      11.5
     126.0       5.7
     133.0      10.2
     143.0       1.3
     144.0       1.3
     145.0     100.0
     146.0       7.6
     161.0       6.0
     172.0      10.8
     175.0       1.4
     191.0      42.9
     192.0       3.5

90 MHz in CDCl3

3-Nitrobenzotrifluoride(98-46-4) IR1

¹H NMR	89.56 MHz
C₇ H₄ F₃ N O₂	0.04 ml : 0.5 ml CDCl₃
alpha,alpha,alpha-trifluoro-3-nitrotoluene

    Assign.     Shift(ppm)

      A             8.50
      B             8.48
      C             7.98
      D             7.763

     Hz     ppm     Int.

    764.25   8.534    193
    763.50   8.526    335
    762.19   8.511    921
    762.06   8.509    921
    761.31   8.501   1000
    760.69   8.494    925
    754.50   8.425    287
    754.06   8.420    325
    753.19   8.410    369
    752.75   8.405    416
    750.88   8.385    246
    750.56   8.381    229
    722.44   8.067     61
    721.81   8.060    139
    721.19   8.053    187
    720.25   8.043    255
    719.75   8.037    263
    718.81   8.027    205
    718.13   8.019    166
    714.00   7.973    316
    713.38   7.966    418
    712.69   7.958    475
    711.75   7.948    515
    711.00   7.939    384
    710.31   7.932    303
    708.69   7.914     47
    703.88   7.860     50
    702.00   7.839    341
    701.19   7.830    471
    700.38   7.821    362
    694.25   7.752    355
    693.44   7.743    556
    692.69   7.735    420
    690.94   7.715     55
    687.44   7.676     45
    686.56   7.666    120
    685.69   7.657    183
    684.88   7.648    153
    684.19   7.640     64

in CDCl3