3,5-DINITROBENZYL CHLORIDE(74367-78-5) ¹³C NMR

Product Name3,5-DINITROBENZYL CHLORIDE

CAS 74367-78-5

Molecular FormulaC7H5ClN2O4

Molecular Weight216.58

InChIInChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2

InChIKey SMJODKZAFKWUJG-UHFFFAOYSA-N

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

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3,5-DINITROBENZYL CHLORIDE(74367-78-5) <sup>13</sup>C NMR
Mass

MS-NW-7259          
3,5-dinitrobenzyl chloride
C7H5ClN2O4          (Mass of molecular ion:    216)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      28.0       2.1
      30.0      24.5
      37.0       1.5
      38.0       3.2
      39.0      12.3
      46.0       1.0
      49.0       1.7
      50.0       4.8
      51.0       7.7
      52.0       1.6
      61.0       2.4
      62.0      10.5
      63.0      26.9
      64.0       2.5
      65.0       1.5
      73.0       4.5
      74.0       2.6
      75.0      10.0
      76.0       2.4
      77.0       8.3
      78.0       1.1
      85.0       1.7
      86.0       3.1
      87.0       4.6
      88.0       4.2
      89.0      32.0
      90.0       2.8
      97.0       1.2
     105.0      11.2
     106.0       1.1
     112.0       1.3
     123.0      27.0
     124.0      17.3
     125.0      10.2
     126.0       6.0
     134.0       1.0
     135.0       6.5
     140.0       6.4
     142.0       2.2
     169.0       2.5
     170.0      12.6
     171.0       1.8
     172.0       4.2
     181.0     100.0
     182.0       8.8
     183.0       1.2
     199.0       4.4
     200.0       1.2
     201.0       1.6
     216.0      47.1
     217.0       4.3
     218.0      16.1
     219.0       1.4

90 MHz in CDCl3

3,5-DINITROBENZYL CHLORIDE(74367-78-5) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₇ H₅ Cl N₂ O₄	0.042 g : 0.5 ml CDCl₃
3,5-dinitrobenzyl chloride

    Assign.     Shift(ppm)

      A             9.003
      B             8.622
      C             4.785
     
     J(A,B)=2.1HZ
     J(B,C)=1.0HZ

     Hz     ppm     Int.

    810.88   9.055     27
    810.50   9.050     30
    808.50   9.028    166
    806.44   9.005    310
    804.38   8.982    186
    802.56   8.962     27
    777.31   8.680     36
    773.06   8.632    672
    771.00   8.609    584
    428.81   4.788   1000
    428.38   4.784    932

in CDCl3