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Back ChemicalBook Home>CAS DataBase List>53518-15-3More Spectrum> Coumarin 151(53518-15-3) 1H NMR

Coumarin 151(53518-15-3) 1H NMR

Product NameCoumarin 151

CAS53518-15-3

Molecular FormulaC10H6F3NO2

Molecular Weight229.16

InChIInChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2

InChIKey JBNOVHJXQSHGRL-UHFFFAOYSA-N

SmilesC1(=O)OC2=CC(N)=CC=C2C(C(F)(F)F)=C1


  • Mass

    MS-NW-7827          
    7-amino-4-(trifluoromethyl)coumarin
    C10H6F3NO2          (Mass of molecular ion:    229)
    

       Source Temperature: 160 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          28.0       5.0
          38.0       1.5
          39.0       2.1
          40.0       1.8
          41.0       2.9
          50.0       3.4
          51.0       6.2
          51.5       1.6
          52.0      12.9
          53.0       2.0
          54.0       1.7
          57.0       1.0
          61.0       1.5
          62.0       3.5
          63.0       5.2
          64.0       1.1
          65.0       1.1
          68.0       3.1
          69.0       3.2
          74.0       1.6
          75.0       4.3
          75.5       1.5
          76.0       4.4
          76.5       1.4
          77.0       6.9
          78.0       2.6
          79.0       1.9
          80.0       1.3
          81.0       1.7
          86.0       1.2
          86.5       1.9
          87.0       1.8
          89.0       2.4
          91.0       2.0
          95.0       1.3
          96.0       1.8
          99.0       1.2
         100.5       9.6
         101.0       1.6
         102.0       2.1
         103.0       2.2
         104.0      15.9
         105.0       1.6
         107.0       1.9
         116.0       1.5
         122.0       2.0
         123.0       1.5
         125.0       3.2
         126.0       2.4
         127.0       2.0
         132.0       1.2
         145.0       4.6
         146.0       3.4
         152.0       4.7
         153.0       2.6
         154.0       1.4
         172.0      26.0
         173.0      12.5
         174.0       1.4
         180.0       1.1
         182.0       2.6
         200.0       2.4
         201.0     100.0
         202.0      10.3
         210.0       4.2
         228.0       2.2
         229.0      87.2
         230.0      10.0
         231.0       1.0
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C10 H6 F3 N O2 0.040 g : 0.5 ml DMSO-d6
    7-amino-4-(trifluoromethyl)coumarin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.369 B 6.680 C 6.56 D 6.535 E 6.438

         Hz     ppm     Int.
    

       2950.93   7.384    219
       2948.85   7.379    238
       2946.78   7.374    110
       2942.02   7.362    247
       2940.06   7.357    245
       2937.99   7.352     98
       2675.42   6.695    402
       2673.10   6.689    418
       2666.50   6.673    390
       2664.31   6.667    417
       2620.12   6.557    299
       2613.04   6.539   1000
       2610.84   6.533    888
       2602.54   6.513     39
       2601.93   6.511     37
       2600.22   6.507     31
       2599.85   6.506     30
       2573.00   6.439    979
    

in DMSO-d6



KBr disc



nujol mull





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