3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID(328-80-3) IR2

Product Name3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID

CAS 328-80-3

Molecular FormulaC8H4F3NO4

Molecular Weight235.12

InChIInChI=1S/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)

InChIKey ODCLHXGXGFBBTA-UHFFFAOYSA-N

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

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3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID(328-80-3) IR2
Mass

MS-IW-3638          
3-nitro-5-(trifluoromethyl)benzoic acid
C8H4F3NO4           (Mass of molecular ion:    235)

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

      17.0       1.5
      18.0       7.3
      28.0       2.0
      29.0       1.2
      30.0      28.2
      31.0       1.5
      37.0       1.7
      38.0       2.4
      39.0       2.5
      44.0       1.8
      45.0       5.6
      50.0       8.8
      51.0       3.0
      53.0       2.9
      57.0       4.0
      61.0       1.8
      62.0       3.3
      63.0       9.9
      64.0       1.6
      68.0       1.0
      69.0       6.8
      73.0       2.6
      74.0      14.5
      75.0      28.8
      76.0       2.4
      81.0       1.8
      83.0      14.3
      88.0       1.6
      92.0       1.6
      93.0       3.6
      94.0       5.3
      95.0       4.5
      99.0       3.8
     101.0       4.5
     107.0       1.2
     112.0       1.1
     113.0      32.2
     114.0       4.8
     119.0       1.1
     121.0       1.0
     123.0       3.1
     125.0       7.2
     129.0       3.9
     132.0       5.2
     133.0      58.9
     134.0       4.0
     139.0       1.0
     141.0      11.2
     142.0       1.2
     143.0      27.3
     144.0      21.1
     145.0       4.8
     149.0       5.1
     160.0       3.2
     161.0      18.4
     162.0       1.4
     169.0       1.1
     170.0       2.9
     171.0       4.2
     172.0       9.5
     177.0       3.4
     189.0      59.0
     190.0       5.6
     205.0       8.7
     216.0      20.0
     217.0       2.0
     218.0       6.2
     219.0       2.3
     235.0     100.0
     236.0       9.5
     237.0       1.3

400 MHz in CDCl3

3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID(328-80-3) IR2

¹H NMR	399.65 MHz
C₈ H₄ F₃ N O₄	0.050 g : 0.5 ml CDCl₃
3-nitro-5-(trifluoromethyl)benzoic acid

    Assign.     Shift(ppm)

      A            10.6
      B             9.146
      C     *1      8.768
      D     *1      8.722

     Hz     ppm     Int.

   4224.73  10.572    108
   3657.10   9.151    675
   3655.45   9.147    970
   3653.99   9.143    681
   3504.34   8.769    924
   3496.83   8.750     33
   3496.28   8.749     30
   3495.73   8.747     28
   3495.37   8.747     28
   3494.82   8.745     27
   3485.84   8.723   1000

in CDCl3