MALONIC ACID BIS(4-NITROBENZYL) ESTER(67245-85-6) MS

Product NameMALONIC ACID BIS(4-NITROBENZYL) ESTER

CAS 67245-85-6

Molecular FormulaC17H14N2O8

Molecular Weight374.3

InChIInChI=1S/C17H14N2O8/c20-16(26-10-12-1-5-14(6-2-12)18(22)23)9-17(21)27-11-13-3-7-15(8-4-13)19(24)25/h1-8H,9-11H2

InChIKey RBVOYZBIDZCDBO-UHFFFAOYSA-N

SmilesC(OCC1=CC=C([N+]([O-])=O)C=C1)(=O)CC(OCC1=CC=C([N+]([O-])=O)C=C1)=O

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MALONIC ACID BIS(4-NITROBENZYL) ESTER(67245-85-6) MS
Mass

MS-IW-7564          
bis(4-nitrobenzyl) malonate
C17H14N2O8          (Mass of molecular ion:    374)

   Source Temperature: 180 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       1.4
      18.0       6.0
      27.0       2.4
      28.0       8.6
      29.0       1.7
      30.0      12.0
      31.0       1.8
      38.0       1.4
      39.0       5.3
      40.0       1.9
      41.0       2.4
      42.0       4.4
      43.0       3.2
      44.0       8.3
      50.0       6.3
      51.0      12.7
      52.0       3.8
      53.0       2.3
      55.0       1.0
      62.0       1.8
      63.0       8.1
      64.0       2.7
      65.0       2.1
      66.0       1.4
      68.0       2.9
      69.0      14.5
      70.0       2.7
      74.0       2.3
      75.0       2.8
      76.0       4.5
      77.0      28.8
      78.0      24.9
      79.0       7.5
      87.0      30.3
      88.0       1.4
      89.0      34.1
      90.0      17.5
      91.0       3.5
      92.0       1.6
      94.0       3.2
      95.0       1.1
     104.0       1.7
     105.0       7.6
     106.0      30.7
     107.0      17.2
     108.0       7.5
     120.0       5.0
     121.0       3.0
     122.0       2.8
     123.0       1.1
     124.0       3.8
     125.0       1.2
     135.0       2.2
     136.0      41.5
     137.0     100.0
     138.0       8.3
     150.0       3.2
     151.0       2.8
     152.0      24.2
     153.0      86.4
     154.0       7.4
     176.0       1.0
     221.0       2.4

400 MHz in CDCl3

MALONIC ACID BIS(4-NITROBENZYL) ESTER(67245-85-6) MS

¹H NMR	399.65 MHz
C₁₇ H₁₄ N₂ O₈	0.040 g : 0.5 ml CDCl₃
bis(4-nitrobenzyl) malonate

    Assign.     Shift(ppm)

      A             8.199
      B             7.519
      C             5.297
      D             3.595

     Hz     ppm     Int.

   3283.81   8.217     78
   3281.49   8.211    524
   3279.54   8.207    192
   3274.66   8.194    193
   3272.71   8.189    584
   3270.39   8.184     91
   3011.72   7.536     77
   3009.40   7.531    473
   3008.79   7.529    394
   3007.32   7.525    176
   3002.56   7.513    163
   3000.49   7.508    469
   2998.17   7.502     77
   2117.19   5.298   1000
   1440.43   3.605     26
   1437.01   3.596    910
   1432.98   3.586     24

in CDCl3