555-16-8

對硝基苯甲醛(555-16-8)質譜(MS)

產品名稱:對硝基苯甲醛

CAS:555-16-8

分子式:C7H5NO3

分子量: 151.12

InChI:InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N

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

Mass

MS-NW-1602          
p-nitrobenzaldehyde
C7H5NO3             (Mass of molecular ion:    151)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.5
      27.0       4.9
      28.0       2.4
      29.0       6.2
      30.0       9.3
      37.0       3.9
      38.0       5.0
      39.0       7.7
      49.0       2.0
      50.0      28.3
      51.0      63.4
      52.0       3.2
      53.0       1.4
      61.0       1.8
      62.0       2.5
      63.0       4.0
      64.0       3.0
      65.0      11.1
      73.0       2.2
      74.0      12.2
      75.0      12.1
      76.0      17.8
      77.0      68.1
      78.0       4.7
      92.0       8.3
      93.0       2.9
     103.0       1.5
     104.0      19.4
     105.0      27.2
     106.0       2.2
     120.0       5.9
     121.0       1.3
     135.0       1.9
     150.0      86.9
     151.0     100.0
     152.0       8.3

parameter in acetone

90 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₅ N O₃	7 mol% in acetone
p-nitrobenzaldehyde

    Parameter     ppm  Hz

      D(A)         8.44
      D(B)         8.22
      D(C)        10.23
       J(A,A')         2.4
       J(A,B)          8.5
       J(A,B')         0.5
       J(A,C)          0.4
       J(A',B)         0.5
       J(A',B')        8.5
       J(A',C)         0.4
       J(B,B')         1.8
       J(B,C)          0.0
       J(B',C)         0.0
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   3068.99  10.230   1000
   2538.75   8.462     89
   2536.69   8.456    610
   2534.86   8.450    226
   2529.80   8.433    261
   2527.89   8.426    802
   2525.89   8.420    127
   2472.27   8.241    148
   2470.21   8.234    976
   2468.12   8.227    313
   2463.28   8.211    272
   2461.26   8.204    730
   2459.16   8.197    103

¹H NMR	89.56 MHz
C₇ H₅ N O₃	0.044 g : 0.5 ml CDCl₃
p-nitrobenzaldehyde

    Assign.     Shift(ppm)

      A            10.181
      B             8.399
      C             8.106

     Hz     ppm     Int.

    911.81  10.181    901
    760.13   8.488     38
    759.69   8.483     44
    758.19   8.466    311
    757.75   8.461    391
    756.06   8.442    143
    755.75   8.439    137
    751.38   8.390    146
    751.00   8.386    168
    749.13   8.365    663
    747.38   8.346    136
    747.06   8.342    133
    745.88   8.329     31
    731.19   8.165    169
    729.38   8.145   1000
    727.19   8.120    295
    722.50   8.068    202
    721.25   8.054    197
    720.44   8.045    610
    718.50   8.023     84

in CDCl3