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Back ChemicalBook Home>CAS DataBase List>552-16-9More Spectrum> 2-Nitrobenzoic acid(552-16-9) IR1

2-Nitrobenzoic acid(552-16-9) IR1

Product Name2-Nitrobenzoic acid

CAS552-16-9

Molecular FormulaC7H5NO4

Molecular Weight167.12

InChIInChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)

InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-N

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


  • Mass

    MS-NW-1855          
    o-nitrobenzoic acid
    C7H5NO4             (Mass of molecular ion:    167)
    

       Source Temperature: 180 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       3.9
          27.0       4.6
          28.0       3.6
          30.0      21.2
          37.0       3.8
          38.0       5.5
          39.0      39.3
          40.0       1.4
          44.0       2.8
          45.0       4.7
          46.0       1.2
          49.0       2.1
          50.0      30.7
          51.0      23.9
          52.0       2.6
          53.0       7.2
          61.0       1.3
          62.0       2.1
          63.0       7.0
          64.0       5.4
          65.0     100.0
          66.0       6.0
          73.0       2.0
          74.0      11.5
          75.0      10.3
          76.0      17.5
          77.0      31.2
          78.0       3.9
          81.0       7.8
          92.0       4.3
          93.0      59.8
          94.0       4.1
         104.0       1.8
         106.0       1.5
         109.0       7.3
         119.0       1.9
         121.0      20.1
         122.0       1.8
         123.0      28.6
         124.0       2.1
         137.0       6.0
         150.0       3.0
         151.0       1.8
         167.0      70.1
         168.0       6.0
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C7 H5 N O4 0.034 g : 0.5 ml DMSO-d6
    o-nitrobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.002 B 7.886 C 7.82 D 7.79

         Hz     ppm     Int.
    

       3208.50   8.029     34
       3206.79   8.024     30
       3202.88   8.015    595
       3201.66   8.012    476
       3200.44   8.009    474
       3195.80   7.997    712
       3193.60   7.991    713
       3187.99   7.977     59
       3157.47   7.901    445
       3155.52   7.896    557
       3153.32   7.891     77
       3151.37   7.886    478
       3150.15   7.883    647
       3148.44   7.878    797
       3143.31   7.866     79
       3137.70   7.852     40
       3135.74   7.847     42
       3133.79   7.842    248
       3132.08   7.838    373
       3126.22   7.823    813
       3124.51   7.819    749
       3121.58   7.811    845
       3119.63   7.806    884
       3119.14   7.805   1000
       3117.19   7.800    599
       3114.01   7.792    758
       3112.30   7.788    562
       3106.69   7.774    225
       3104.74   7.769    210
    

in DMSO-d6



KBr disc



nujol mull



4880 A,200 M,powder



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