2,3,4-Trihydroxybenzoic acid(610-02-6) IR1

Product Name2,3,4-Trihydroxybenzoic acid

CAS 610-02-6

Molecular FormulaC7H6O5

Molecular Weight170.12

InChIInChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)

InChIKey BRRSNXCXLSVPFC-UHFFFAOYSA-N

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

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Mass

MS-NW-2166          
2,3,4-trihydroxybenzoic acid
C7H6O5 (H2O)        (Mass of molecular ion:    170)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       5.2
      18.0      25.1
      26.0       1.0
      27.0       1.9
      28.0       3.8
      29.0       3.7
      37.0       2.6
      38.0       4.6
      39.0      13.4
      40.0       5.3
      41.0       1.0
      42.0       3.3
      43.0       2.1
      44.0       5.3
      45.0       2.0
      48.0       1.0
      49.0       1.2
      50.0       3.9
      51.0       7.2
      52.0       3.1
      53.0       8.1
      54.0       1.0
      55.0       3.0
      62.0       1.8
      66.0       2.6
      67.0       5.3
      68.0      17.2
      69.0       2.7
      77.0       1.9
      78.0       4.7
      79.0       5.0
      80.0       2.2
      95.0       8.3
      96.0       8.3
      97.0       1.4
     106.0      16.3
     107.0       2.5
     108.0       1.9
     123.0       8.8
     124.0      25.6
     125.0       2.6
     126.0       6.5
     151.0       4.1
     152.0     100.0
     153.0      10.4
     154.0       1.2
     170.0      40.6
     171.0       3.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ O₅	0.038 g : 0.5 ml DMSO-d₆
2,3,4-trihydroxybenzoic acid

    Assign.     Shift(ppm)

      A     *1     11.4
      B     *1      9.8
      C     *1      8.5
      D             7.208
      E             6.397

     Hz     ppm     Int.

   3926.27   9.825     24
   3413.09   8.541     28
   2885.50   7.221    929
   2881.10   7.210     28
   2876.71   7.199   1000
   2561.52   6.410    881
   2558.11   6.401     28
   2557.13   6.399     30
   2552.73   6.388    941

in DMSO-d6