618-89-3

3-溴苯甲酸甲酯(618-89-3)核磁图(¹³CNMR)

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

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

¹H NMR	89.56 MHz
C₈ H₇ Br O₂	0.047 g : 0.5 ml CDCl₃
methyl m-bromobenzoate

    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