56406-50-9

3-硝基苯甲脒盐酸盐(56406-50-9)红外图谱(IR1)

产品名称:3-硝基苯甲脒盐酸盐

CAS:56406-50-9

分子式:C7H8ClN3O2

分子量: 201.61

InChI:InChI=1S/C7H7N3O2.ClH/c8-7(9)5-2-1-3-6(4-5)10(11)12;/h1-4H,(H3,8,9);1H

InChIKey: DKNQVJWYIUJWNC-UHFFFAOYSA-N

Smiles:C1(C(=N)N)C=CC=C([N+]([O-])=O)C=1.Cl

Mass

MS-NW-6864          
m-nitrobenzamidine hydrochloride
C7H7N3O2 HCl        (Mass of molecular ion:    165)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      16.0       1.2
      17.0       4.5
      18.0      10.0
      27.0       2.2
      28.0       4.5
      30.0       5.7
      35.0       6.1
      36.0      43.7
      37.0       2.4
      38.0      14.3
      39.0       5.4
      41.0       1.0
      42.0       1.6
      43.0      51.9
      44.0       1.3
      46.0       1.0
      49.0       1.3
      50.0      22.3
      51.0      16.7
      52.0       5.2
      53.0       1.1
      61.0       1.3
      62.0       2.2
      63.0       5.0
      64.0       3.8
      65.0      11.5
      66.0       1.4
      73.0       1.5
      74.0       8.7
      75.0      15.7
      76.0      34.7
      77.0      14.2
      78.0       1.4
      80.0       1.1
      90.0       3.9
      91.0       5.8
      92.0       7.8
      93.0       1.0
     102.0      26.8
     103.0      67.2
     104.0       5.7
     117.0       1.1
     118.0       5.7
     119.0     100.0
     120.0       9.2
     148.0       8.6
     149.0      48.1
     150.0       4.6
     165.0      80.5
     166.0       7.7

90 MHz in D2O

¹H NMR	89.56 MHz
C₇ H₇ N₃ O₂	0.048 g : 0.5 ml D₂O
m-nitrobenzamidine hydrochloride

    Assign.     Shift(ppm)

      A             8.71
      B             8.63
      C             8.239
      D             7.935
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    783.31   8.747    375
    782.69   8.740    451
    781.00   8.721   1000
    780.44   8.715    723
    779.31   8.702    822
    778.63   8.694    668
    777.56   8.683    589
    776.31   8.669    617
    775.31   8.657    275
    774.06   8.643    226
    769.50   8.593    562
    768.25   8.579    626
    767.25   8.567    445
    766.00   8.553    404
    744.06   8.308    341
    742.88   8.295    453
    742.38   8.290    367
    741.13   8.276    320
    736.25   8.221    656
    735.06   8.208    701
    734.50   8.202    674
    733.25   8.188    471
    717.31   8.010    764
    716.69   8.003    618
    709.25   7.920    870
    701.38   7.832    332
    700.75   7.825    291

in D2O