3899-90-9

对甲苯磺酸-3-硝基苯酯(3899-90-9)红外图谱(IR1)

产品名称:对甲苯磺酸-3-硝基苯酯

CAS:3899-90-9

分子式:C13H11NO5S

分子量: 293.3

InChI:InChI=1S/C13H11NO5S/c1-10-5-7-13(8-6-10)20(17,18)19-12-4-2-3-11(9-12)14(15)16/h2-9H,1H3

InChIKey: QRMMIQVSVATYQP-UHFFFAOYSA-N

Smiles:C1(S(OC2=CC=CC([N+]([O-])=O)=C2)(=O)=O)=CC=C(C)C=C1

Mass

MS-NW-9374          
m-nitrophenyl p-toluenesulfonate
C13H11NO5S          (Mass of molecular ion:    293)

   Source Temperature: 140 °C
   Sample Temperature:  80 °C
   Direct, 75 eV

      18.0       2.9
      28.0       1.2
      30.0       2.0
      38.0       1.1
      39.0       4.0
      41.0       1.4
      51.0       1.8
      62.0       1.0
      63.0       5.7
      64.0       4.1
      65.0      15.8
      66.0       1.0
      77.0       1.4
      89.0       3.4
      90.0       2.2
      91.0     100.0
      92.0       8.8
     139.0       1.8
     155.0      88.9
     156.0       7.7
     157.0       4.5
     293.0      21.8
     294.0       3.5
     295.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₁ N O₅ S	0.031 g : 0.5 ml CDCl₃
m-nitrophenyl p-toluenesulfonate

    Assign.     Shift(ppm)

      A             8.143
      B             7.811
      C             7.736
      D             7.528
      E             7.423
      F             7.365
      G             2.474

     Hz     ppm     Int.

   3260.38   8.159     94
   3259.40   8.156    100
   3258.30   8.153    102
   3257.20   8.151    100
   3252.20   8.138    102
   3251.10   8.135    107
   3250.00   8.133    113
   3249.02   8.130    106
   3123.90   7.817    159
   3121.70   7.812    295
   3119.51   7.806    159
   3098.27   7.753     45
   3096.31   7.748    328
   3094.48   7.743    114
   3089.72   7.732    114
   3087.77   7.727    377
   3085.94   7.722     58
   3017.46   7.551    128
   3009.16   7.530    288
   3000.98   7.510    174
   2971.68   7.436    123
   2970.70   7.434    131
   2969.36   7.430    124
   2968.38   7.428    124
   2963.50   7.416     90
   2962.52   7.413     87
   2961.18   7.410     91
   2960.21   7.408     84
   2948.12   7.377    238
   2947.51   7.376    271
   2939.45   7.356    245
   2938.96   7.354    218
    988.77   2.475   1000

in CDCl3