89-41-8

4-甲氧基-3-硝基苯甲酸(89-41-8)Raman光谱

产品名称:4-甲氧基-3-硝基苯甲酸

CAS:89-41-8

分子式:C8H7NO5

分子量: 197.14

InChI:InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey: ANXBDAFDZSXOPQ-UHFFFAOYSA-N

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

Mass

MS-NW-7295          
4-methoxy-3-nitrobenzoic acid
C8H7NO5             (Mass of molecular ion:    197)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.8
      18.0       1.6
      26.0       1.0
      27.0       1.6
      28.0       2.3
      29.0       2.4
      30.0       8.0
      31.0       3.8
      37.0       3.8
      38.0       5.8
      39.0       9.8
      40.0       1.2
      41.0       1.7
      43.0       1.1
      45.0       5.6
      46.0       1.1
      49.0       1.2
      50.0      14.9
      51.0      14.7
      52.0       7.8
      53.0       9.0
      54.0       1.2
      55.0       3.3
      61.0       5.2
      62.0      14.3
      63.0      27.8
      64.0       5.3
      65.0      59.7
      66.0       7.2
      67.0       3.0
      68.0       3.5
      69.0       3.0
      71.0       2.7
      73.0       2.2
      74.0      11.1
      75.0      15.8
      76.0      23.6
      77.0      12.6
      78.0      10.2
      79.0      10.7
      80.0       3.6
      81.0      11.7
      82.0       1.0
      91.0       9.1
      92.0       2.7
      93.0       9.4
      94.0       4.9
      95.0       5.3
      96.0       5.5
      99.0       1.1
     103.0       6.6
     104.0      12.4
     105.0       7.6
     106.0       7.1
     107.0       3.5
     108.0       4.2
     109.0      10.6
     110.0       1.0
     111.0       8.8
     119.0      59.9
     120.0       6.1
     121.0      16.6
     122.0       6.0
     123.0       2.8
     124.0       2.4
     133.0       2.4
     136.0      31.9
     137.0      20.1
     138.0       2.4
     139.0      10.8
     140.0       1.6
     149.0       1.3
     150.0     100.0
     151.0       8.2
     152.0       2.2
     166.0       1.0
     167.0      69.0
     168.0      11.1
     169.0       1.3
     180.0       6.3
     181.0       1.3
     197.0      96.8
     198.0       9.7
     199.0       1.5
     201.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₇ N O₅	0.036 g : 0.5 ml DMSO-d₆
4-methoxy-3-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            13.3
      B             8.359
      C             8.193
      D             7.474
      E             4.027

     Hz     ppm     Int.

   3341.69   8.362    248
   3340.04   8.358    247
   3279.96   8.208    127
   3278.31   8.203    122
   3271.17   8.186    136
   3269.52   8.181    127
   2991.48   7.486    180
   2982.68   7.464    170
   1609.67   4.028   1000

in DMSO-d6