2131-61-5

异硫代氰基4-硝基苯酯(2131-61-5)红外图谱(IR1)

产品名称:异硫代氰基4-硝基苯酯

CAS:2131-61-5

分子式:C7H4N2O2S

分子量: 180.18

InChI:InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H

InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N

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

Mass

MS-IW-3861          
p-nitrophenyl isothiocyanate
C7H4N2O2S           (Mass of molecular ion:    180)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      27.0       1.1
      28.0       1.4
      29.0       3.2
      30.0       2.9
      37.0       2.5
      38.0       2.8
      39.0       5.7
      44.0       1.3
      45.0       2.2
      50.0      14.6
      51.0       4.2
      52.0       1.6
      61.0       1.6
      62.0       2.7
      63.0      12.8
      64.0       7.6
      69.0       2.1
      70.0       2.2
      73.0       1.1
      74.0       6.6
      75.0      10.0
      76.0       6.7
      78.0       1.2
      82.0       1.0
      83.0       2.9
      84.0       1.8
      90.0      30.2
      91.0       2.5
      92.0       1.1
      95.0       1.0
      96.0       1.3
     107.0       9.0
     108.0       3.4
     122.0      13.8
     123.0       1.1
     133.0       3.9
     134.0      37.1
     135.0       3.6
     136.0       1.8
     138.0       1.1
     150.0      16.3
     151.0       2.7
     164.0       2.9
     180.0     100.0
     181.0       9.3
     182.0       5.4
     210.0       2.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ N₂ O₂ S	0.036 g : 0.5 ml CDCl₃
p-nitrophenyl isothiocyanate

    Assign.     Shift(ppm)

      A             8.251
      B             7.362

     Hz     ppm     Int.

   3305.30   8.271    107
   3304.32   8.269     52
   3302.49   8.264    889
   3300.29   8.258    316
   3297.36   8.251     41
   3295.53   8.247    303
   3293.33   8.241   1000
   3290.53   8.234    141
   3288.33   8.229     29
   2949.95   7.382    119
   2947.14   7.375    926
   2944.95   7.369    324
   2942.75   7.364     43
   2940.19   7.357    296
   2937.99   7.352    974
   2935.18   7.345    125

in CDCl3