18698-97-0

邻溴苯乙酸(18698-97-0)质谱(MS)

产品名称:邻溴苯乙酸

CAS:18698-97-0

分子式:C8H7BrO2

分子量: 215.04

InChI:InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey: DWXSYDKEWORWBT-UHFFFAOYSA-N

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

Mass

MS-KW-0235          
(o-bromophenyl)acetic acid
C8H7BrO2            (Mass of molecular ion:    214)

   Source Temperature: 150 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      38.0       1.8
      39.0       6.0
      43.0       1.2
      44.0       1.4
      45.0       2.7
      50.0       2.6
      51.0       3.8
      61.0       1.2
      62.0       3.6
      63.0       9.7
      64.0       2.9
      65.0       3.1
      77.0       4.0
      78.0       1.8
      79.0       4.2
      84.5       1.4
      85.5       1.4
      89.0      19.2
      90.0      27.7
      91.0      19.1
      92.0       1.4
     107.0       9.2
     135.0     100.0
     136.0       8.9
     169.0      30.1
     170.0       2.6
     171.0      29.2
     172.0       2.5
     214.0       9.0
     216.0       8.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ Br O₂	0.038 g : 0.5 ml CDCl₃
(o-bromophenyl)acetic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.572
      C             7.281
      D             7.152
      E             3.834

     Hz     ppm     Int.

   3030.31   7.583    191
   3022.43   7.563    182
   2912.90   7.289    416
   2911.98   7.287    428
   2908.32   7.278    271
   2907.77   7.276    308
   2906.67   7.274    235
   2866.56   7.173    101
   2862.53   7.163     84
   2861.43   7.160    106
   2858.50   7.153    101
   2857.40   7.150     85
   2854.83   7.144     68
   2853.18   7.140     90
   2849.34   7.130     65
   1532.55   3.835   1000

in CDCl3