2-Methylbenzotrifluoride(13630-19-8) ¹³C NMR

Product Name2-Methylbenzotrifluoride

CAS 13630-19-8

Molecular FormulaC8H7F3

Molecular Weight160.14

InChIInChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3

InChIKey DVFVNJHIVAPTMS-UHFFFAOYSA-N

SmilesC1(C)=CC=CC=C1C(F)(F)F

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¹HNMR

¹³CNMR

IR1

2-Methylbenzotrifluoride(13630-19-8) <sup>13</sup>C NMR
Mass

MS-IW-8360          
alpha,alpha,alpha-trifluoro-o-xylene
C8H7F3              (Mass of molecular ion:    160)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.0
      38.0       1.5
      39.0       5.2
      50.0       2.7
      51.0       3.7
      57.0       2.0
      61.0       1.0
      62.0       2.6
      63.0       6.0
      64.0       1.2
      65.0       6.2
      69.0       2.2
      70.0       3.8
      75.0       3.0
      77.0       1.0
      81.0       1.0
      83.0       2.5
      87.0       1.1
      88.0       1.3
      89.0       4.6
      90.0       2.1
      91.0     100.0
      92.0       8.3
      95.0       1.6
      99.0       1.8
     101.0       1.8
     107.0       1.7
     109.0      11.7
     110.0       1.2
     113.0       1.1
     114.0       2.6
     119.0       5.2
     120.0       1.6
     127.0       1.3
     138.0       2.6
     139.0       3.4
     140.0      13.4
     141.0       9.3
     145.0       2.0
     158.0       2.0
     159.0      15.8
     160.0      65.5
     161.0       5.7

400 MHz in CDCl3

2-Methylbenzotrifluoride(13630-19-8) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₈ H₇ F₃	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha-trifluoro-o-xylene

    Assign.     Shift(ppm)

      A             7.593
      B             7.396
      C             7.26
      D             7.25
      E             2.477

     Hz     ppm     Int.

   3038.09   7.602    230
   3030.40   7.583    243
   2964.84   7.419     97
   2964.48   7.418     96
   2956.91   7.399    234
   2949.83   7.382    164
   2906.49   7.273    401
   2905.76   7.271    397
   2898.68   7.254    406
   2898.07   7.252    398
   2888.79   7.229    145
    990.84   2.480    961
    989.01   2.475   1000

in CDCl3