2-Chloro-4,6-dinitroaniline(3531-19-9) ¹³C NMR

Product Name2-Chloro-4,6-dinitroaniline

CAS 3531-19-9

Molecular FormulaC6H4ClN3O4

Molecular Weight217.57

InChIInChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChIKey LHRIICYSGQGXSX-UHFFFAOYSA-N

SmilesC1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Cl

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Mass

MS-NW-1646          
2-chloro-4,6-dinitroaniline
C6H4ClN3O4          (Mass of molecular ion:    217)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       2.4
      27.0       1.0
      28.0       6.5
      30.0      14.6
      37.0       4.2
      38.0       4.8
      39.0       6.8
      40.0       1.0
      41.0       2.7
      44.0       4.1
      44.5       1.4
      46.0       1.1
      49.0       2.1
      50.0       4.7
      51.0       5.5
      52.0      25.3
      53.0       3.7
      60.0       1.3
      61.0      10.0
      62.0      21.2
      63.0      24.6
      64.0       5.5
      65.0      10.4
      66.0       1.5
      68.0       1.3
      69.0       1.2
      72.0       1.2
      73.0       5.1
      74.0       3.7
      75.0       5.3
      76.0       6.4
      77.0       2.6
      78.0      23.6
      79.0       1.9
      85.0       1.6
      86.0       3.6
      87.0       2.2
      88.0       5.9
      89.0      13.2
      90.0      37.4
      91.0       4.0
      94.0       2.2
      96.0       1.3
      97.0       5.1
      98.0      14.0
      99.0       3.4
     100.0       6.6
     101.0       1.8
     106.0       1.2
     112.0       1.6
     113.0       8.1
     114.0       1.7
     115.0       2.6
     119.0       2.3
     123.0       1.2
     124.0       4.6
     125.0      56.1
     126.0       7.8
     127.0      18.2
     128.0       2.2
     129.0       4.2
     131.0       1.3
     140.0       1.3
     141.0      19.6
     142.0       1.9
     143.0       6.3
     171.0      10.8
     173.0       3.5
     187.0      32.5
     188.0       2.5
     189.0      10.8
     201.0       2.3
     217.0     100.0
     218.0       8.2
     219.0      32.8
     220.0       2.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₄ Cl N₃ O₄	0.038 g : 0.5 ml DMSO-d₆
2-chloro-4,6-dinitroaniline

    Assign.     Shift(ppm)

      A             8.770
      B             8.429
      C             8.27

     Hz     ppm     Int.

   3506.47   8.774    979
   3503.78   8.768   1000
   3497.44   8.752     23
   3370.12   8.433    968
   3367.55   8.427    926
   3360.84   8.410     30
   3360.11   8.408     29
   3358.52   8.404     23
   3358.03   8.403     23
   3357.67   8.402     22
   3305.66   8.272    203

in DMSO-d6