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618-89-3

3-溴苯甲酸甲酯(618-89-3)质谱(MS)

产品名称:3-溴苯甲酸甲酯

CAS:618-89-3

分子式:C8H7BrO2

分子量: 215.04

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

InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1871          
    methyl m-bromobenzoate
    C8H7BrO2            (Mass of molecular ion:    214)
    

       Source Temperature: 250 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       5.3
          18.0       3.1
          28.0       1.5
          29.0       2.0
          37.0       2.4
          38.0       5.6
          39.0       1.7
          49.0       2.1
          50.0      28.2
          51.0       5.0
          53.0       1.1
          59.0       1.9
          63.0       1.8
          67.0       3.3
          67.5       1.2
          73.0       2.5
          74.0      13.5
          75.0      31.1
          76.0      32.9
          77.0       5.2
         103.0       1.0
         104.0       2.5
         119.0       1.2
         120.0       1.1
         131.0       1.0
         135.0       5.1
         155.0      40.3
         156.0       3.3
         157.0      39.9
         158.0       2.8
         183.0     100.0
         184.0       8.1
         185.0      96.5
         186.0       7.7
         200.0       1.9
         202.0       1.6
         213.0       2.3
         214.0      43.5
         215.0       6.0
         216.0      43.1
         217.0       3.8
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H7 Br O2 0.047 g : 0.5 ml CDCl3
    methyl m-bromobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.17 B 7.96 C 7.665 D 7.31 E 3.918

         Hz     ppm     Int.
    

        733.63   8.192     40
        733.13   8.186     39
        732.00   8.174     57
        731.56   8.169     87
        731.13   8.164     48
        730.00   8.151     59
        729.50   8.146     47
        718.13   8.019     37
        716.88   8.005     49
        715.31   7.987     34
        710.44   7.933     43
        709.25   7.920     56
        708.88   7.916     45
        707.63   7.902     43
        692.94   7.738     31
        691.69   7.724     35
        684.94   7.648     51
        683.75   7.635     45
        682.94   7.626     52
        681.69   7.612     42
        661.63   7.388     61
        661.19   7.383     56
        653.63   7.299     66
        646.00   7.214     31
        350.88   3.918   1000
    

in CDCl3

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CCl4 solution

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KBr disc

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liquid film

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nujol mull

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4880 A,200 M,liquid

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