Bronopol(52-51-7) ¹³C NMR

Product NameBronopol

CAS 52-51-7

Molecular FormulaC3H6BrNO4

Molecular Weight199.99

InChIInChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

InChIKey LVDKZNITIUWNER-UHFFFAOYSA-N

SmilesC(O)C(Br)([N+]([O-])=O)CO

Request For Quotation

Mass

MS-NW-6821          
2-bromo-2-nitro-1,3-propanediol
C3H6BrNO4           (Mass of molecular ion:    199)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      12.0       1.1
      13.0       1.3
      14.0       4.6
      15.0      17.4
      16.0       1.0
      17.0       5.0
      18.0      21.5
      19.0      18.6
      25.0       2.3
      26.0      20.2
      27.0      63.0
      28.0      22.8
      29.0      81.5
      30.0      59.8
      31.0     100.0
      32.0       1.2
      38.0       2.2
      39.0       3.9
      40.0       3.0
      41.0       2.4
      42.0      14.3
      43.0      53.9
      44.0      24.1
      45.0       7.7
      46.0       5.0
      47.0       2.6
      48.0       1.7
      53.0       1.6
      54.0       8.2
      55.0      11.3
      56.0       6.0
      57.0       5.4
      58.0       1.5
      71.0       1.8
      72.0      13.4
      73.0       3.1
      74.0       1.1
      79.0       6.0
      80.0      10.2
      81.0       6.1
      82.0       9.6
      90.0       4.7
      93.0       5.6
      94.0       1.3
      95.0       5.0
     102.0       2.9
     104.0       1.6
     105.0      54.2
     106.0       5.0
     107.0      76.2
     108.0       4.1
     109.0      26.8
     111.0       1.2
     121.0       2.6
     122.0      10.1
     123.0      34.3
     124.0      10.2
     125.0      31.5
     134.0       4.7
     135.0      39.1
     136.0       6.0
     137.0      37.8
     138.0       1.5
     139.0       1.3
     141.0       1.1
     151.0      13.9
     152.0       4.1
     153.0      13.7
     154.0       4.2
     169.0      22.7
     171.0      22.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₃ H₆ Br N O₄	0.037 g : 0.5 ml DMSO-d₆
2-bromo-2-nitro-1,3-propanediol

    Assign.     Shift(ppm)

      A             5.97
      B     *1      4.094
      C     *1      4.023

     Hz     ppm     Int.

   2392.46   5.987    472
   2386.35   5.972   1000
   2380.37   5.957    492
   1647.71   4.123    333
   1641.72   4.108    337
   1635.38   4.093    694
   1629.27   4.077    671
   1615.36   4.042    669
   1609.13   4.027    675
   1602.91   4.011    341
   1596.80   3.996    332

in DMSO-d6