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Back ChemicalBook Home>CAS DataBase List>96-98-0More Spectrum> 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

96-98-0

4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

Molecular FormulaC8H7NO4

Molecular Weight181.15

InChIInChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey BBEWSMNRCUXQRF-UHFFFAOYSA-N

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

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2
    Mass

    MS-NW-9785          
    3-nitro-p-toluic acid
    C8H7NO4             (Mass of molecular ion:    181)
    

       Source Temperature: 160 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          17.0       1.4
          18.0       7.2
          27.0       1.5
          28.0       1.6
          30.0       1.3
          38.0       1.2
          39.0       8.1
          41.0       1.4
          43.0       2.1
          45.0       1.4
          50.0       1.9
          51.0       4.7
          52.0       1.9
          53.0       3.9
          55.0       1.8
          62.0       2.5
          63.0       8.8
          64.0       2.5
          65.0       9.4
          66.0       1.1
          67.0       1.6
          75.0       1.0
          77.0      18.3
          78.0       4.0
          79.0       5.5
          80.0       2.3
          81.0       1.1
          89.0      11.6
          90.0       6.2
          91.0       2.4
          92.0      15.4
          93.0       2.5
         105.0       4.0
         106.0       2.0
         107.0       7.8
         108.0       5.2
         117.0       2.0
         118.0      14.9
         119.0       3.8
         120.0       4.0
         123.0       1.1
         135.0       4.8
         136.0       6.3
         137.0       1.0
         146.0       2.5
         151.0       1.2
         164.0     100.0
         165.0       9.5
         166.0       1.1
         181.0      19.6
         182.0       1.9
    

400 MHz in DMSO-d6

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

    1H NMR 399.65 MHz
    C8 H7 N O4 0.040 g : 0.5 ml DMSO-d6
    3-nitro-p-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.5 B 8.415 C 8.121 D 7.636 E 2.598

         Hz     ppm     Int.
    

       3364.03   8.418    298
       3362.32   8.414    291
       3250.56   8.134    155
       3248.85   8.130    144
       3242.87   8.115    169
       3240.95   8.110    163
       3055.68   7.646    191
       3047.56   7.626    173
       1038.50   2.599   1000
    

in DMSO-d6

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

KBr disc

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

nujol mull

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

4880 A,200 M,powder

  • 4-Methyl-3-nitrobenzoic acid(96-98-0) IR2

4-Methyl-3-nitrobenzoic acid(96-98-0) IR2 Atlas of Related Products

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