Methyl 5-nitroisophthalate(1955-46-0) MS

Product NameMethyl 5-nitroisophthalate

CAS 1955-46-0

Molecular FormulaC9H7NO6

Molecular Weight225.15

InChIInChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

InChIKey ZCRNIIJXDRYWDU-UHFFFAOYSA-N

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

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¹HNMR

IR1

Raman

Mass

MS-NW-9591          
methyl hydrogen 5-nitroisophthalate
C9H7NO6             (Mass of molecular ion:    225)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.9
      17.0       1.0
      18.0       5.4
      28.0       1.1
      50.0       2.1
      53.0       1.2
      59.0       2.3
      63.0       2.1
      64.0       1.3
      65.0       1.5
      74.0       6.6
      75.0      11.1
      76.0       1.2
      77.0       1.5
      91.0       1.2
      92.0       1.3
     102.0       3.9
     103.0       1.0
     108.0       1.0
     119.0       7.4
     120.0      12.1
     121.0       1.5
     133.0       1.1
     134.0       1.3
     135.0       1.3
     136.0       5.0
     147.0       3.7
     148.0      26.1
     149.0       3.1
     162.0       1.2
     163.0       4.0
     164.0       4.5
     165.0       2.0
     166.0       1.8
     179.0       6.3
     180.0       7.3
     194.0     100.0
     195.0      22.6
     196.0       2.7
     208.0       2.8
     224.0       5.7
     225.0      25.5
     226.0       2.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₇ N O₆	0.040 g : 0.5 ml DMSO-d₆
methyl hydrogen 5-nitroisophthalate

    Assign.     Shift(ppm)

      A            14.0
      B     *1      8.74
      C     *1      8.72
      D     *1      8.672
      E             3.964

     Hz     ppm     Int.

   3494.59   8.745     94
   3492.88   8.740    124
   3492.24   8.739    190
   3490.74   8.735    198
   3487.97   8.728    176
   3486.47   8.724    208
   3484.12   8.718    108
   3467.45   8.677    158
   3465.96   8.673    249
   3464.46   8.669    123
   1584.25   3.965   1000

KBr disc