69-78-3

5,5'-二硫雙(2-硝基苯甲酸)(69-78-3)紅外圖譜(IR2)

分子式:C14H8N2O8S2

分子量: 396.35

InChI:InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

InChIKey: KIUMMUBSPKGMOY-UHFFFAOYSA-N

Smiles:S(C1C=CC([N+]([O-])=O)=C(C=1)C(O)=O)SC1C=CC([N+]([O-])=O)=C(C=1)C(O)=O

Mass

MS-NW-7214          
5,5'-dithiobis(2-nitrobenzoic acid)
C14H8N2O8S2         (Mass of molecular ion:    396)

   Source Temperature: 190 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       2.8
      18.0      12.7
      28.0       4.0
      30.0      43.0
      37.0       1.0
      38.0       2.2
      39.0       5.9
      44.0      28.6
      45.0      11.7
      46.0       1.2
      50.0       4.0
      51.0       3.8
      52.0       2.4
      53.0       4.0
      55.0       1.7
      57.0       3.0
      58.0       3.9
      61.0       1.6
      62.0       5.8
      63.0      31.7
      64.0       6.1
      65.0       5.8
      69.0      15.1
      70.0       9.8
      71.0       5.3
      74.0       3.2
      75.0       4.6
      76.0       1.7
      77.0       1.2
      79.0       1.9
      81.0       2.8
      82.0       6.1
      83.0       1.7
      84.0       1.5
      85.0       3.0
      91.0       1.0
      92.0       4.1
      93.0       1.4
      94.0       1.1
      95.0      13.2
      96.0      19.6
      97.0       6.0
      98.0       3.0
     106.0       2.9
     107.0       4.4
     108.0      10.2
     109.0       6.9
     110.0       1.4
     111.0       1.8
     120.0       1.7
     122.0       1.7
     123.0       9.6
     124.0      26.0
     125.0      10.2
     126.0       2.4
     127.0       1.4
     135.0       1.0
     138.0       3.5
     139.0       4.6
     140.0       2.9
     141.0       1.7
     150.0       4.6
     151.0      24.5
     152.0      29.3
     153.0       6.1
     154.0       3.0
     155.0      11.4
     156.0       1.5
     158.0       1.2
     168.0       7.5
     169.0       5.2
     170.0       1.6
     171.0       2.1
     182.0       8.1
     183.0       1.6
     184.0       1.7
     198.0       1.3
     199.0      10.8
     200.0       1.5
     201.0       1.4
     202.0       1.3
     214.0       1.5
     230.0       1.6
     232.0       1.3
     248.0       1.4
     258.0       5.9
     259.0       1.2
     276.0       2.3
     308.0       5.7
     309.0       1.0
     352.0      21.4
     353.0       3.9
     354.0       2.6
     364.0       1.2
     366.0       2.9
     380.0       1.1
     396.0     100.0
     397.0      18.4
     398.0      12.5
     399.0       2.1

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₈ N₂ O₈ S₂	0.039 g : 0.5 ml DMSO-d₆
5,5'-dithiobis(2-nitrobenzoic acid)

    Assign.     Shift(ppm)

      A             8.071
      B             7.991
      C             7.913

     Hz     ppm     Int.

   3230.47   8.084    757
   3221.80   8.062    976
   3217.41   8.051     24
   3194.95   7.995    910
   3192.75   7.989   1000
   3188.23   7.978     31
   3167.24   7.926    609
   3165.04   7.920    514
   3158.69   7.904    474
   3156.37   7.898    427

¹H NMR	89.56 MHz
C₁₄ H₈ N₂ O₈ S₂	0.042 g : 0.5 ml DMSO-d₆
5,5'-dithiobis(2-nitrobenzoic acid)

    Assign.     Shift(ppm)

      A            12.
      B             8.060
      C             7.99
      D             7.919
     
     J(B,C)=0.6HZ
     J(B,D)=8.3HZ
     J(C,D)=2.2HZ

     Hz     ppm     Int.

    728.13   8.131    263
    727.54   8.124    254
    724.80   8.093     43
    719.24   8.031    808
    716.31   7.999    623
    714.84   7.982   1000
    712.50   7.956    894
    710.35   7.932    412
    704.20   7.863    284
    702.05   7.839    216
    700.49   7.822     66
    699.12   7.807     47
    696.78   7.781     34
    696.39   7.776     33
    695.61   7.767     30
    694.63   7.757     27
    694.24   7.752     27
    692.77   7.736     26
    692.09   7.728     27
    690.53   7.711     26

DMSO-d6