Roxarsone (121-19-7) ¹H NMR

Product NameRoxarsone

CAS 121-19-7

Molecular FormulaC6H6AsNO6

Molecular Weight263.04

InChIInChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)

InChIKey XMVJITFPVVRMHC-UHFFFAOYSA-N

Smiles[As](C1=CC=C(O)C([N+]([O-])=O)=C1)(O)(O)=O

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Mass

MS-NW-1827          
(4-hydroxy-3-nitrophenyl)arsonic acid
C6H6AsNO6           (Mass of molecular ion:    263)

   Source Temperature: 250 °C
   Sample Temperature: 310 °C
   Direct, 75 eV

      12.0       1.4
      16.0       5.1
      17.0      12.3
      18.0      54.9
      22.0       1.3
      26.0       2.9
      27.0       6.7
      28.0      26.5
      29.0       1.1
      30.0      11.0
      37.0       1.4
      38.0       4.0
      39.0      12.5
      43.0       1.0
      44.0     100.0
      45.0       1.5
      50.0       1.8
      51.0       4.4
      52.0       2.5
      53.0       3.6
      54.0       1.3
      62.0       1.7
      63.0       8.3
      64.0       7.3
      65.0      12.4
      66.0       1.2
      67.0       1.0
      78.0       2.0
      81.0       6.3
      91.0       1.1
      92.0       2.4
      93.0       3.9
      94.0       1.6
     106.0       1.2
     109.0       6.7
     122.0       2.4
     139.0      22.4
     140.0       1.5
     289.0       1.2
     396.0       2.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₆ As N O₆	0.041 g : 0.5 ml DMSO-d₆
(4-hydroxy-3-nitrophenyl)arsonic acid

    Assign.     Shift(ppm)

      A             9.5
      B             8.218
      C             7.876
      D             7.371

     Hz     ppm     Int.

   3803.25   9.517     67
   3285.37   8.221    996
   3283.69   8.217   1000
   3153.23   7.890    460
   3151.55   7.886    452
   3144.68   7.869    497
   3143.01   7.865    479
   2950.13   7.382    806
   2941.59   7.361    755

DMSO-d6

KBr disc

nujol mull

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