Isatoic Anhydride(118-48-9) MS

Product NameIsatoic Anhydride

CAS 118-48-9

Molecular FormulaC8H5NO3

Molecular Weight163.13

InChIInChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

InChIKey TXJUTRJFNRYTHH-UHFFFAOYSA-N

SmilesN1C2=CC=CC=C2C(=O)OC1=O

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¹HNMR

IR1

IR2

Isatoic Anhydride(118-48-9) MS
Mass

MS-NW-0168          
3,1-benzoxazine-2,4(1H)-dione
C8H5NO3             (Mass of molecular ion:    163)

   Source Temperature: 220 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      26.0       1.1
      28.0       2.5
      37.0       6.1
      38.0       9.2
      39.0       7.6
      40.0       1.3
      41.0       2.5
      44.0       1.1
      44.5       1.8
      45.5       5.7
      49.0       1.3
      50.0       7.0
      51.0       2.7
      52.0       7.5
      53.0       1.5
      59.5       2.3
      61.0       3.8
      62.0       6.3
      63.0      18.7
      64.0      21.3
      65.0       5.1
      74.0       2.5
      75.0       1.8
      76.0       3.4
      90.0       7.8
      91.0      15.9
      92.0      55.0
      93.0       3.8
     119.0     100.0
     120.0       8.5
     163.0      23.5
     164.0       2.3

400 MHz in DMSO-d6

Isatoic Anhydride(118-48-9) MS

¹H NMR	399.65 MHz
C₈ H₅ N O₃	0.035 g : 0.5 ml DMSO-d₆
3,1-benzoxazine-2,4(1H)-dione

    Assign.     Shift(ppm)

      A            11.8
      B             7.917
      C             7.747
      D             7.257
      E             7.163

     Hz     ppm     Int.

   4700.23  11.761    668
   3168.96   7.930    807
   3167.86   7.927    844
   3161.09   7.910    854
   3159.99   7.907    871
   3104.67   7.769    402
   3103.39   7.766    414
   3096.43   7.748    788
   3089.29   7.730    459
   3088.00   7.727    448
   2907.95   7.277    556
   2900.44   7.258    961
   2892.75   7.239    495
   2866.74   7.174   1000
   2858.68   7.153    925

KBr disc