618-88-2

5-硝基异酞酸(618-88-2)核磁图(¹³CNMR)

产品名称:5-硝基异酞酸

CAS:618-88-2

分子式:C8H5NO6

分子量: 211.13

InChI:InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC([N+]([O-])=O)=CC(C(O)=O)=C1

Mass

MS-NW-9220          
5-nitroisophthalic acid
C8H5NO6             (Mass of molecular ion:    211)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       2.1
      27.0       2.4
      28.0       3.0
      30.0      14.1
      37.0       1.4
      38.0       1.8
      39.0       6.9
      44.0       1.3
      45.0       4.5
      50.0       6.6
      51.0       4.1
      53.0       8.8
      55.0       2.2
      62.0       2.0
      63.0       5.7
      64.0       2.7
      65.0      24.5
      66.0       2.1
      69.0       3.6
      73.0       2.1
      74.0      14.3
      75.0      19.0
      76.0       1.9
      79.0       1.2
      81.0      25.4
      82.0       1.5
      91.0       3.5
      92.0       1.9
      93.0       1.1
      97.0       1.5
     101.0       1.6
     102.0       4.3
     107.0       3.2
     109.0       7.5
     119.0      14.4
     120.0       9.7
     121.0       1.1
     125.0       1.4
     135.0       1.0
     136.0       1.4
     137.0       3.5
     147.0       4.3
     148.0       7.5
     153.0       4.1
     163.0       3.1
     165.0      59.9
     166.0       6.0
     167.0       1.1
     181.0      13.5
     182.0       1.2
     194.0       5.7
     195.0       1.5
     211.0     100.0
     212.0       9.9
     213.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₅ N O₆	0.037 g : 0.5 ml DMSO-d₆
5-nitroisophthalic acid

    Assign.     Shift(ppm)

      A             8.743
      B             8.710

     Hz     ppm     Int.

   3495.03   8.746    865
   3493.50   8.742   1000
   3482.51   8.714    335
   3480.99   8.711    451
   3479.46   8.707    229

in DMSO-d6

KBr disc

nujol mull

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5-硝基异酞酸(618-88-2)核磁图(13CNMR)

5-硝基异酞酸(618-88-2)核磁图(¹³CNMR)