704-13-2

3-羟基-4-硝基苯甲醛(704-13-2)Raman光谱

产品名称:3-羟基-4-硝基苯甲醛

CAS:704-13-2

分子式:C7H5NO4

分子量: 167.12

InChI:InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H

InChIKey: AUBBVPIQUDFRQI-UHFFFAOYSA-N

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

Mass

MS-NW-6542          
3-hydroxy-4-nitrobenzaldehyde
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       2.1
      27.0       2.3
      28.0       3.8
      29.0       5.0
      30.0       5.1
      37.0       3.0
      38.0       6.4
      39.0      20.6
      40.0       1.0
      44.0       1.2
      50.0       3.9
      51.0       6.0
      52.0       2.3
      53.0      13.3
      61.0       3.1
      62.0       6.7
      63.0      17.5
      64.0       7.8
      65.0      17.1
      66.0       2.0
      67.0       1.2
      74.0       1.8
      75.0       2.9
      76.0       1.1
      77.0       1.2
      78.0       2.3
      79.0       1.0
      80.0       1.0
      81.0       8.1
      91.0       5.3
      92.0       6.3
      93.0       2.5
      94.0       1.5
     108.0       3.3
     109.0       6.1
     119.0      11.6
     120.0      11.5
     121.0       4.6
     122.0       1.4
     134.0       1.1
     136.0       2.1
     137.0       1.2
     166.0      45.9
     167.0     100.0
     168.0       8.8
     169.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₅ N O₄	0.041 g : 0.5 ml CDCl₃
3-hydroxy-4-nitrobenzaldehyde

    Assign.     Shift(ppm)

      A            10.56
      B            10.068
      C             8.281
      D             7.660
      E             7.514
     
     J(B,C)=0.6HZ, J(C,D)=0.4HZ, J(C,E)=8.6HZ, J(D,E)=1.8HZ

     Hz     ppm     Int.

    945.63  10.559   1000
    902.05  10.073    782
    901.46  10.066    810
    746.56   8.336    309
    737.99   8.241    392
    687.38   7.676    356
    686.94   7.671    402
    685.62   7.656    531
    685.18   7.651    495
    677.64   7.567    460
    675.88   7.547    336
    668.99   7.470    339
    667.31   7.451    291

in CDCl3