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邻溴苯甲酸甲酯(610-94-6)质谱(MS)

产品名称:邻溴苯甲酸甲酯

CAS:610-94-6

分子式:C8H7BrO2

分子量: 215.04

InChI:InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

InChIKey: SWGQITQOBPXVRC-UHFFFAOYSA-N

Smiles:C(OC)(=O)C1=CC=CC=C1Br


  • Mass

    MS-KW-0250          
    methyl o-bromobenzoate
    C8H7BrO2            (Mass of molecular ion:    214)
    

       Source Temperature: 240 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       3.5
          28.0       1.7
          29.0       1.4
          37.0       1.7
          38.0       3.6
          39.0       1.4
          49.0       1.5
          50.0      18.9
          51.0       3.9
          59.0       1.3
          63.0       1.4
          64.0       1.1
          73.0       1.3
          74.0       7.2
          75.0      22.3
          76.0      23.6
          77.0       6.0
          92.0       1.9
         104.0       2.4
         135.0       1.3
         155.0      28.9
         156.0       2.4
         157.0      28.3
         158.0       2.0
         183.0     100.0
         184.0       7.9
         185.0      97.8
         186.0       7.6
         213.0       2.0
         214.0      34.9
         215.0       5.5
         216.0      34.4
         217.0       3.2
    

400 MHz in CDCl3

90 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C8H7BrO2 0.05 ml : 0.5 ml CDCl3
    methyl 2-bromobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.769 B 7.635 C *1 7.333 D *1 7.301 E 3.914

         Hz     ppm     Int.
    

       3110.72   7.782    122
       3108.53   7.776    160
       3103.52   7.764    107
       3102.91   7.762    107
       3101.20   7.758    130
       3056.77   7.647    122
       3055.42   7.643    104
       3054.69   7.641     96
       3049.08   7.627    174
       3047.61   7.624    132
       2941.29   7.358     54
       2939.82   7.354     67
       2933.96   7.339    156
       2932.38   7.335    157
       2926.64   7.321    149
       2925.30   7.318    165
       2924.93   7.317    149
       2922.98   7.312    147
       2917.61   7.298    124
       2916.51   7.296     37
       2915.53   7.293    143
       2910.04   7.280     57
       2908.09   7.275     47
       1564.58   3.914   1000
    


  • 1H NMR 89.56 MHz
    C8 H7 Br O2 0.04 ml : 0.5 ml CDCl3
    methyl o-bromobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.77 B 7.64 C 7.34 D 7.30 E 3.921 A,B,C AND D WERE CONFIRMED BY LAOCN PROGRAM.

         Hz     ppm     Int.
    

        701.44   7.833     36
        701.00   7.828     35
        698.38   7.798     30
        696.56   7.778     40
        694.13   7.751     47
        691.94   7.726     56
        691.50   7.722     56
        690.00   7.705     36
        689.63   7.701     34
        687.38   7.676     36
        684.94   7.648     53
        683.38   7.631     35
        680.69   7.601     65
        680.31   7.597     52
        660.63   7.377     93
        659.75   7.367     90
        658.00   7.348     60
        655.69   7.322     83
        655.19   7.316     74
        653.13   7.293     52
        651.13   7.271     59
        650.44   7.263     57
        351.19   3.922   1000
    

in CDCl3



liquid film



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