100-01-6

4-硝基苯胺(100-01-6)红外图谱(IR1)

产品名称:4-硝基苯胺

CAS:100-01-6

分子式:C6H6N2O2

分子量: 138.12

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

InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N

Smiles:C1(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

    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

    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