94-52-0

6-硝基苯并咪唑(94-52-0)红外图谱(IR2)

产品名称:6-硝基苯并咪唑

CAS:94-52-0

分子式:C7H5N3O2

分子量: 163.13

InChI:InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N

Smiles:C1NC2=CC([N+]([O-])=O)=CC=C2N=1

Mass

MS-NW-2650          
5-nitrobenzimidazole
C7H5N3O2            (Mass of molecular ion:    163)

   Source Temperature: 230 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       2.3
      18.0      11.4
      27.0       1.3
      28.0       5.6
      30.0       4.2
      37.0       2.5
      38.0       4.1
      39.0       7.3
      40.0       1.0
      50.0       2.1
      51.0       4.0
      52.0       7.6
      61.0       3.0
      62.0       9.8
      63.0      32.3
      64.0       5.9
      65.0       1.7
      76.0       1.2
      77.0       2.3
      78.0       5.2
      79.0       1.0
      80.0       1.4
      88.0       2.2
      89.0       4.1
      90.0      55.5
      91.0       4.0
     105.0      13.5
     106.0       2.5
     116.0       3.2
     117.0      54.5
     118.0       4.9
     133.0      25.8
     134.0       2.3
     147.0       2.2
     163.0     100.0
     164.0       9.2

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₅ N₃ O₂	0.039 g : 0.5 ml DMSO-d₆
5-nitrobenzimidazole

    Assign.     Shift(ppm)

      A            13.1
      B             8.586
      C             8.538
      D             8.132
      E             7.801
     
     J(C,D)=2.2HZ
     J(C,E)=0.4HZ
     J(D,E)=8.9HZ

     Hz     ppm     Int.

   1173.13  13.099     45
    769.04   8.587   1000
    766.14   8.555    526
    765.71   8.550    536
    763.92   8.530    575
    758.96   8.475     36
    758.36   8.468     33
    735.12   8.209    298
    732.81   8.183    251
    729.57   8.147     30
    728.63   8.136     39
    726.15   8.108    490
    724.01   8.085    452
    702.22   7.841    624
    701.79   7.836    618
    698.55   7.800     37
    697.69   7.791     34
    696.58   7.778     33
    695.73   7.769     34
    693.33   7.742    370
    692.91   7.737    360

KBr disc