5-Formylsalicylic acid(616-76-2) MS

Product Name5-Formylsalicylic acid

CAS 616-76-2

Molecular FormulaC8H6O4

Molecular Weight166.13

InChIInChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)

InChIKey UTCFOFWMEPQCSR-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC(C=O)=CC=C1O

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Mass

MS-IW-0084          
5-formyl-2-hydroxybenzoic acid
C8H6O4              (Mass of molecular ion:    166)

   Source Temperature: 230 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      38.0       1.5
      39.0       4.3
      46.0       1.7
      51.0       1.0
      53.0       3.1
      55.0       2.1
      61.0       1.0
      62.0       2.4
      63.0       6.5
      64.0       4.0
      65.0       2.9
      74.0       1.3
      79.0       5.0
      91.0       6.0
      92.0       8.2
      93.0       1.4
     119.0      22.7
     120.0      12.3
     121.0       3.4
     122.0       1.0
     147.0      39.0
     148.0     100.0
     149.0      12.0
     150.0       1.4
     166.0      67.2
     167.0       6.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₆ O₄	0.032 g : 0.5 ml DMSO-d₆
5-formyl-2-hydroxybenzoic acid

    Assign.     Shift(ppm)

      A            12.
      B             9.905
      C             8.366
      D             8.023
      E             7.145
     
     J(C,D)=2.1HZ
     J(D,E)=8.6HZ

     Hz     ppm     Int.

   3958.71   9.906   1000
   3344.80   8.370    585
   3342.66   8.364    603
   3212.31   8.038    349
   3210.18   8.033    363
   3206.54   8.024     22
   3203.77   8.017    384
   3201.63   8.012    396
   2859.73   7.156    504
   2851.19   7.135    480

in DMSO-d6