N,N-DIMETHYL-4-NITROANILINE(100-23-2) MS

Product NameN,N-DIMETHYL-4-NITROANILINE

CAS 100-23-2

Molecular FormulaC8H10N2O2

Molecular Weight166.18

InChIInChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3

InChIKey QJAIOCKFIORVFU-UHFFFAOYSA-N

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

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Mass

MS-NW-0200          
N,N-dimethyl-p-nitroaniline
C8H10N2O2           (Mass of molecular ion:    166)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      15.0       3.0
      27.0       1.3
      28.0       1.2
      30.0       1.8
      38.0       1.7
      39.0       4.2
      41.0       1.4
      42.0      22.5
      43.0       1.5
      44.0       2.1
      50.0       7.2
      51.0       6.5
      52.0       2.7
      53.0       1.1
      62.0       1.5
      63.0       6.5
      64.0       2.4
      65.0       5.3
      66.0       2.8
      67.0       2.0
      68.0       1.8
      69.0       1.6
      74.0       2.7
      75.0       2.8
      76.0       5.7
      77.0      18.0
      78.0       8.4
      79.0       9.5
      80.0       1.8
      90.0       3.5
      91.0       8.6
      92.0       5.6
      93.0       3.6
      94.0       1.0
     103.0       2.2
     104.0      10.4
     105.0      17.3
     106.0       2.2
     108.0       5.0
     117.0       1.5
     118.0       8.5
     119.0      29.0
     120.0      17.3
     121.0       1.7
     136.0      25.7
     137.0       2.5
     150.0       2.7
     163.0       1.1
     165.0      22.9
     166.0     100.0
     167.0      10.0

90 MHz in CDCl3

parameter in acetone

¹H NMR	89.56 MHz
C₈ H₁₀ N₂ O₂	0.031 g : 0.5 ml CDCl₃
N,N-dimethyl-p-nitroaniline

    Assign.     Shift(ppm)

      A             8.094
      B             6.589
      C             3.103
     
     J(A,B)=9.5HZ

     Hz     ppm     Int.

    730.00   8.151    117
    727.75   8.126     32
    722.69   8.070     34
    720.44   8.045    133
    594.69   6.641     98
    592.50   6.616     27
    587.38   6.559     22
    585.19   6.535     84
    278.00   3.105   1000

¹H NMR	300 MHz
C₈ H₁₀ N₂ O₂	1.3 mol% in acetone
N,N-dimethyl-p-nitroaniline

    Parameter     ppm  Hz

      D(A)         8.05
      D(B)         6.79
       J(A,A')         3.0
       J(A,B)          9.0
       J(A,B')         0.2
       J(A',B)         0.2
       J(A',B')        9.0
       J(B,B')         2.6
     
      D(C)         3.18
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   2423.08   8.077     11
   2419.66   8.066    112
   2417.52   8.058     36
   2412.65   8.042     37
   2410.51   8.035    119
   2407.10   8.024     12
   2044.98   6.817     12
   2041.56   6.805    118
   2039.42   6.798     37
   2034.55   6.782     36
   2032.41   6.775    114
   2029.00   6.763     11
    953.98   3.180   1000

in CDCl3

KBr disc

nujol mull

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