2,3-Dibromopropionic acid(600-05-5) MS

Product Name2,3-Dibromopropionic acid

CAS 600-05-5

Molecular FormulaC3H4Br2O2

Molecular Weight231.87

InChIInChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

InChIKey ZMYAKSMZTVWUJB-UHFFFAOYSA-N

SmilesC(O)(=O)C(Br)CBr

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Mass

MS-NW-8809          
2,3-dibromopropionic acid
C3H4Br2O2           (Mass of molecular ion:    230)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       1.4
      15.0       2.1
      18.0       2.8
      25.0       7.1
      26.0      38.1
      27.0     100.0
      28.0       8.7
      29.0       3.1
      36.0       1.0
      41.0       1.5
      42.0       5.5
      43.0       7.7
      44.0      21.0
      45.0      31.7
      46.0       1.0
      53.0       8.5
      54.0       3.7
      55.0      19.1
      56.0       1.4
      71.0      64.2
      72.0      27.2
      73.0       2.3
      79.0       9.4
      80.0      21.6
      81.0       9.6
      82.0      21.1
      93.0       1.5
      95.0       1.0
     104.0       2.4
     105.0      21.5
     106.0      30.3
     107.0      24.1
     108.0      27.2
     109.0       3.8
     120.0       1.4
     122.0       2.0
     123.0       1.2
     125.0       1.1
     133.0       9.2
     135.0       9.1
     150.0      54.4
     151.0      50.5
     152.0      54.6
     153.0      48.2
     154.0       1.9
     185.0       1.1
     187.0       2.1
     189.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₃ H₄ Br₂ O₂	0.048 g : 0.5 ml CDCl₃
2,3-dibromopropionic acid

    Assign.     Shift(ppm)

      A            10.90
      B             4.490
      C     *1      3.909
      D     *1      3.706
     
     J(B,D)=4.9HZ. J(B,C)=10.7HZ. J(C,D)=-10.0HZ.

     Hz     ppm     Int.

    976.43  10.903    741
    411.01   4.590    470
    406.14   4.535    660
    400.33   4.470    706
    395.46   4.416    819
    393.49   4.394     32
    361.54   4.037    526
    351.54   3.926   1000
    340.94   3.807    778
    337.18   3.765    892
    332.40   3.712    882
    327.27   3.655    433
    322.40   3.600    307

in CDCl3