苯甲酰甲酸(611-73-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:苯甲酰甲酸

CAS:611-73-4

分子式:C8H6O3

分子量: 150.13

InChI:InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(=O)C(=O)O

Mass

MS-NW-6256          
benzoylformic acid
C8H6O3              (Mass of molecular ion:    150)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.8
      27.0       2.1
      28.0       2.7
      37.0       1.8
      38.0       3.0
      38.5       1.1
      39.0       2.6
      44.0       6.4
      45.0       2.2
      49.0       1.2
      50.0      10.5
      51.0      25.6
      52.0       2.1
      52.5       1.2
      74.0       3.3
      75.0       1.8
      76.0       2.8
      77.0      67.1
      78.0       6.3
     105.0     100.0
     106.0       9.8
     122.0       3.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₆ O₃	0.053 g : 0.5 ml CDCl₃
benzoylformic acid

    Assign.     Shift(ppm)

      A             9.57
      B             8.26
      C             7.70
      D             7.54

     Hz     ppm     Int.

    857.82   9.579    228
    747.77   8.350     60
    747.34   8.345     64
    744.95   8.318    459
    743.75   8.305    534
    743.41   8.301    522
    741.87   8.284    279
    740.42   8.268     51
    739.14   8.254    174
    737.17   8.232    655
    735.12   8.209    606
    732.56   8.180     41
    699.91   7.815     52
    698.46   7.799    137
    696.92   7.782     87
    695.13   7.762     75
    692.05   7.728     76
    691.37   7.720    289
    690.77   7.713    344
    688.21   7.685    188
    685.99   7.660    467
    684.28   7.641    785
    683.34   7.630    218
    682.48   7.621    366
    681.63   7.611    693
    680.86   7.603   1000
    679.41   7.587    507
    677.53   7.566     69
    676.93   7.559     66
    676.07   7.549    323
    675.48   7.543    201
    674.96   7.537    356
    673.51   7.521    813
    672.91   7.514    567
    671.46   7.498    156
    671.03   7.493    161
    669.58   7.477     63
    668.64   7.466    172
    667.10   7.449    278
    666.50   7.442    212
    664.71   7.422    250

in CDCl3