Dimethyl 5-nitroisophthalate(13290-96-5) Raman

Product NameDimethyl 5-nitroisophthalate

CAS 13290-96-5

Molecular FormulaC10H9NO6

Molecular Weight239.18

InChIInChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

InChIKey GGTSJKFPGKFLCZ-UHFFFAOYSA-N

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

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Mass

MS-NW-9917          
dimethyl 5-nitroisophthalate
C10H9NO6            (Mass of molecular ion:    239)

   Source Temperature: 180 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       1.6
      45.0       1.2
      59.0       2.0
      63.0       1.3
      74.0       4.8
      75.0      10.2
      76.0       1.4
     102.0       4.2
     103.0       1.9
     119.0       2.2
     133.0       4.9
     134.0      11.1
     135.0       1.8
     147.0       5.1
     148.0       1.5
     149.0       1.4
     150.0       2.2
     161.0       2.1
     162.0      21.3
     163.0       2.6
     178.0       2.4
     179.0       1.7
     180.0       3.5
     193.0       4.4
     194.0       4.0
     208.0     100.0
     209.0      18.5
     210.0       2.5
     238.0       6.0
     239.0      33.5
     240.0       4.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₉ N O₆	0.034 g : 0.5 ml CDCl₃
dimethyl 5-nitroisophthalate

    Assign.     Shift(ppm)

      A             9.025
      B             8.977
      C             4.035

     Hz     ppm     Int.

   3607.79   9.028    237
   3606.26   9.024    259
   3589.17   8.981     84
   3587.65   8.977    124
   3586.12   8.974     60
   1612.55   4.035   1000

in CDCl3