Isatoic Anhydride(118-48-9) MS
Product NameIsatoic Anhydride
CAS118-48-9
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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MassMS-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
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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
nujol mull
