5-Methoxysalicylic acid(2612-02-4) IR2

Product Name5-Methoxysalicylic acid

CAS 2612-02-4

Molecular FormulaC8H8O4

Molecular Weight168.15

InChIInChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)

InChIKey IZZIWIAOVZOBLF-UHFFFAOYSA-N

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

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Mass

MS-IW-9094          
5-methoxysalicylic acid
C8H8O4              (Mass of molecular ion:    168)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       2.2
      18.0      10.7
      26.0       1.5
      27.0       1.8
      28.0       6.9
      29.0       1.0
      32.0       1.9
      38.0       1.1
      39.0       2.7
      41.0       1.1
      45.0       1.4
      46.0       1.2
      50.0       2.0
      51.0       7.3
      52.0       4.4
      53.0      12.3
      54.0       2.3
      55.0       2.7
      61.0       1.0
      62.0       2.2
      63.0       4.1
      64.0       1.2
      65.0       2.0
      66.0       1.0
      69.0       1.0
      75.0       2.6
      79.0      23.4
      80.0       2.4
      81.0       1.2
      91.0       1.4
      92.0       2.1
      93.0       2.5
      94.0       7.6
      95.0       1.8
     107.0      36.6
     108.0       4.5
     109.0       1.4
     122.0      15.9
     123.0       2.1
     124.0       1.1
     135.0      16.2
     136.0       1.5
     150.0     100.0
     151.0      10.0
     152.0       1.1
     168.0      34.4
     169.0       3.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₄	0.037 g : 0.5 ml DMSO-d₆
5-methoxysalicylic acid

    Assign.     Shift(ppm)

      A             7.276
      B             7.156
      C             6.919
      D             3.741

     Hz     ppm     Int.

   2909.60   7.281    167
   2906.49   7.273    186
   2866.56   7.173    123
   2863.26   7.165     99
   2857.58   7.151    143
   2854.28   7.142    127
   2769.48   6.930    203
   2760.69   6.908    170
   1495.19   3.742   1000

in DMSO-d6