對羥基苯甲酸(99-96-7)ESR圖譜

產(chǎn)品名稱:對羥基苯甲酸

CAS:99-96-7

分子式:C7H6O3

分子量: 138.12

InChI:InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(O)C=C1

Mass

MS-NW-2002          
p-hydroxybenzoic acid
C7H6O3              (Mass of molecular ion:    138)

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

      18.0       1.2
      27.0       2.3
      28.0       2.2
      29.0       1.2
      31.0       1.0
      37.0       2.4
      38.0       4.3
      39.0      16.7
      40.0       1.3
      45.0       1.5
      46.0       1.6
      50.0       2.4
      51.0       1.6
      53.0       3.6
      55.0       4.7
      60.5       1.1
      61.0       1.6
      62.0       3.0
      63.0       6.0
      64.0       2.7
      65.0      21.9
      66.0       2.1
      74.0       1.3
      81.0       2.2
      92.0       2.0
      93.0      24.5
      94.0       2.3
     110.0       1.4
     121.0     100.0
     122.0       7.9
     138.0      89.9
     139.0       7.1

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₆ O₃	0.047 g : 0.5 ml DMSO-d₆
p-hydroxybenzoic acid

    Assign.     Shift(ppm)

      A     *1     12.4
      B     *1     10.2
      C             7.80
      D             6.84

     Hz     ppm     Int.

    913.71  10.203     36
    705.90   7.882     86
    703.16   7.852    850
    701.11   7.829    237
    698.97   7.805     45
    698.38   7.798     46
    696.41   7.776    256
    694.27   7.753    956
    691.63   7.723    117
    618.65   6.908    109
    615.92   6.878   1000
    613.87   6.855    266
    611.82   6.832     49
    611.22   6.825     38
    610.71   6.820     39
    609.17   6.802    220
    607.03   6.778    763
    604.38   6.749     97

in D2O

in DMSO-d6