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Back ChemicalBook Home>CAS DataBase List>601-89-8More Spectrum> 2-Nitroresorcinol(601-89-8) MS

2-Nitroresorcinol(601-89-8) MS

Product Name2-Nitroresorcinol

CAS601-89-8

Molecular FormulaC6H5NO4

Molecular Weight155.11

InChIInChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H

InChIKey ZLCPKMIJYMHZMJ-UHFFFAOYSA-N

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


  • Mass

    MS-NW-1193          
    2-nitroresorcinol
    C6H5NO4             (Mass of molecular ion:    155)
    

       Source Temperature: 140 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       1.7
          26.0       7.1
          27.0      10.4
          28.0       4.7
          29.0       5.2
          30.0       9.5
          37.0       5.3
          38.0       9.2
          39.0      33.5
          40.0       3.3
          41.0       2.2
          42.0       2.0
          49.0       1.9
          50.0       8.5
          51.0      24.0
          52.0      22.5
          53.0      19.5
          54.0      14.5
          55.0      11.5
          56.0       1.2
          61.0       1.7
          62.0       3.3
          63.0       6.6
          64.0       2.6
          65.0       4.6
          66.0       5.2
          67.0       2.3
          68.0       3.4
          69.0       2.7
          70.0       5.8
          77.0       1.2
          79.0       9.1
          80.0       6.3
          81.0      36.5
          82.0       3.5
          91.0       1.6
          93.0      11.0
          94.0       2.5
          95.0      36.3
          96.0       4.6
          97.0       1.4
         107.0       1.2
         108.0       1.1
         109.0     100.0
         110.0       6.4
         122.0       1.7
         137.0      11.2
         138.0       1.0
         155.0      38.8
         156.0       2.8
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C6 H5 N O4 0.053 g : 0.5 ml CDCl3
    2-nitroresorcinol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.65 B 7.431 C 6.614

         Hz     ppm     Int.
    

        955.88  10.674     34
        953.69  10.649   1000
        949.88  10.607     27
        674.69   7.534    109
        666.75   7.445    150
        666.25   7.440    160
        665.88   7.436    160
        657.94   7.347    163
        596.06   6.656    639
        592.69   6.618     29
        587.81   6.564    453
        587.38   6.559    429
    

in CDCl3



CCl4 solution



KBr disc



nujol mull



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