4-Bromophenylacetic acid(1878-68-8) MS

Product Name4-Bromophenylacetic acid

CAS 1878-68-8

Molecular FormulaC8H7BrO2

Molecular Weight215.04

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

InChIKey QOWSWEBLNVACCL-UHFFFAOYSA-N

SmilesC1(CC(O)=O)=CC=C(Br)C=C1

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Mass

MS-NW-9373          
p-bromophenylacetic acid
C8H7BrO2            (Mass of molecular ion:    214)

   Source Temperature: 170 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.4
      28.0       1.0
      38.0       2.2
      39.0       6.3
      43.0       1.4
      44.0       2.0
      45.0       3.2
      50.0       4.1
      51.0       4.1
      61.0       1.5
      62.0       4.5
      63.0      11.4
      64.0       3.6
      65.0       2.7
      67.5       1.0
      74.0       1.4
      75.0       1.2
      77.0       3.5
      78.0       1.7
      79.0       1.6
      84.5       1.9
      85.5       1.8
      86.0       1.3
      87.0       1.1
      89.0      21.7
      90.0      32.0
      91.0      21.5
      92.0       1.6
     169.0     100.0
     170.0       8.3
     171.0      97.6
     172.0       8.2
     214.0      57.0
     215.0       5.1
     216.0      56.1
     217.0       5.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₇ Br O₂	0.042 g : 0.5 ml CDCl₃
p-bromophenylacetic acid

    Assign.     Shift(ppm)

      A            10.64
      B             7.439
      C             7.147
      D             3.588

     Hz     ppm     Int.

    952.84  10.640     74
    674.02   7.526     41
    671.72   7.501    383
    669.67   7.478    141
    665.22   7.428    171
    663.09   7.404    697
    660.86   7.379    107
    645.57   7.209     77
    643.35   7.184    559
    641.13   7.159    151
    636.77   7.110    105
    635.14   7.092    266
    634.63   7.087    314
    632.84   7.067     35
    632.41   7.062     37
    321.37   3.589   1000

in CDCl3