1594-56-5

二硝散(1594-56-5)红外图谱(IR2)

产品名称:二硝散

CAS:1594-56-5

分子式:C7H3N3O4S

分子量: 225.18

InChI:InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChIKey: XQDQRCRASHAZBA-UHFFFAOYSA-N

Smiles:S(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)C#N

Mass

MS-NW-2415          
2,4-dinitrophenyl thiocyanate
C7H3N3O4S           (Mass of molecular ion:    225)

   Source Temperature: 210 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.3
      18.0       6.7
      26.0       1.1
      27.0       1.7
      28.0       5.4
      29.0       1.5
      30.0     100.0
      32.0       1.3
      37.0       4.5
      38.0       6.8
      39.0       5.1
      43.0       2.2
      44.0       2.4
      45.0      16.7
      46.0       3.6
      48.0       1.3
      49.0       1.5
      50.0       5.4
      51.0       7.2
      52.0       2.9
      53.0       3.3
      57.0       3.7
      58.0       6.3
      60.0       1.0
      61.0       6.6
      62.0      16.7
      63.0      38.2
      64.0       6.8
      65.0       1.5
      68.0       1.1
      69.0      45.7
      70.0       9.2
      71.0       2.8
      73.0       3.5
      74.0      24.9
      75.0      25.7
      76.0       6.7
      77.0       5.5
      78.0       2.1
      79.0      22.8
      80.0       3.0
      81.0       5.3
      82.0      18.0
      83.0       7.0
      84.0       1.5
      85.0       1.0
      86.0       1.1
      87.0       1.4
      88.0      24.4
      89.0       5.4
      91.0      14.2
      92.0       1.5
      93.0       5.9
      94.0      13.4
      95.0      10.4
      96.0       2.6
      97.0       1.0
      98.0       1.0
     101.0       1.3
     103.0      10.5
     104.0       7.2
     105.0       3.5
     106.0       9.3
     107.0      15.4
     108.0       1.9
     109.0       4.0
     114.0       3.0
     115.0      29.7
     116.0       3.2
     120.0       3.1
     121.0      10.2
     122.0       2.5
     123.0       2.7
     131.0      23.5
     132.0       5.1
     133.0      16.6
     134.0       2.0
     135.0       1.0
     136.0       1.4
     137.0       5.7
     149.0       5.1
     151.0       4.2
     152.0       3.8
     161.0       6.0
     179.0       5.2
     183.0       6.1
     195.0       1.7
     209.0       1.7
     225.0      46.3
     226.0       4.5
     227.0       2.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₃ N₃ O₄ S	0.045 g : 0.5 ml CDCl₃
2,4-dinitrophenyl thiocyanate

    Assign.     Shift(ppm)

      A             9.220
      B             8.620
      C             8.311

     Hz     ppm     Int.

    827.19   9.237    584
    826.88   9.233    568
    824.81   9.210    672
    824.44   9.206    634
    778.88   8.697    471
    776.44   8.670    407
    769.94   8.597    792
    767.50   8.570    745
    747.75   8.350   1000
    747.38   8.346    921
    738.88   8.251    565
    738.44   8.246    524

CCl4 solution