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Back ChemicalBook Home>CAS DataBase List>100-01-6More Spectrum> 4-Nitroaniline(100-01-6) IR1

4-Nitroaniline(100-01-6) IR1

Product Name4-Nitroaniline

CAS100-01-6

Molecular FormulaC6H6N2O2

Molecular Weight138.12

InChIInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N

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


  • Mass

    MS-NW-1703          
    p-nitroaniline
    C6H6N2O2            (Mass of molecular ion:    138)
    

       Source Temperature: 190 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0       1.0
          18.0       2.5
          26.0       2.1
          27.0       3.5
          28.0      10.7
          30.0       9.4
          37.0       4.7
          38.0      10.8
          39.0      37.2
          40.0       4.2
          41.0      12.4
          42.0       3.9
          44.0       1.2
          49.0       1.0
          50.0       5.0
          51.0       5.4
          52.0      14.5
          53.0       9.8
          54.0       4.2
          61.0       3.6
          62.0       7.0
          63.0      15.4
          64.0      11.5
          65.0     100.0
          66.0      12.2
          74.0       2.0
          75.0       1.4
          79.0       1.5
          80.0      18.7
          81.0       1.3
          90.0       1.6
          91.0       4.7
          92.0      41.9
          93.0       3.0
         108.0      44.9
         109.0       3.2
         122.0       3.3
         138.0      73.5
         139.0       5.5
    

parameter in acetone

90 MHz in CDCl3


  • 1H NMR 300 MHz
    C6 H6 N2 O2 9 mol% in acetone
    p-nitroaniline
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.02 D(B) 6.76 J(A,A') 3.0 J(A,B) 8.9 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.9 J(B,B') 2.3 D(C) 5.97 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

         Hz     ppm     Int.
    

       2413.75   8.046     35
       2410.67   8.036    319
       2408.48   8.028    108
       2403.66   8.012    111
       2401.45   8.005    335
       2398.37   7.995     37
       2035.64   6.785     37
       2032.56   6.775    335
       2030.37   6.768    111
       2025.55   6.752    108
       2023.35   6.744    320
       2020.26   6.734     35
       1790.99   5.970   1000
    


  • 1H NMR 89.56 MHz
    C6 H6 N2 O2 0.041 g : 0.5 ml CDCl3
    p-nitroaniline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.972 B 6.71 C 6.64

         Hz     ppm     Int.
    

        722.06   8.063     77
        718.94   8.028    609
        716.94   8.006    178
        715.13   7.985     44
        711.75   7.948    227
        709.75   7.925    693
        706.56   7.890     80
        601.94   6.722    403
        598.94   6.688   1000
        596.81   6.664    318
        591.75   6.608    262
        589.69   6.585    700
        586.50   6.549     96
        582.38   6.503     26
        581.88   6.498     26
        580.94   6.487     23
        580.56   6.483     23
    

in DMSO-d6



KBr disc



nujol mull



4880 A,200 M,powder



ANION RADICAL(13C), ELECTRORED. IN DMF



4-Nitroaniline(100-01-6) IR1 Atlas of Related Products

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