Pyrogallol(87-66-1) ¹H NMR

Product NamePyrogallol

CAS 87-66-1

Molecular FormulaC6H6O3

Molecular Weight126.11

InChIInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

InChIKey WQGWDDDVZFFDIG-UHFFFAOYSA-N

SmilesC1(O)=CC=CC(O)=C1O

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Mass

MS-NW-1772          
pyrogallol
C6H6O3              (Mass of molecular ion:    126)

   Source Temperature: 170 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       4.3
      26.0       2.7
      27.0       2.9
      28.0       3.6
      29.0       4.7
      37.0       3.3
      38.0       4.9
      39.0      11.0
      40.0       2.4
      41.0       2.1
      42.0       3.0
      43.0       1.3
      49.0       1.6
      50.0       6.3
      51.0      23.6
      52.0      43.5
      53.0       8.4
      54.0       4.6
      55.0       3.5
      63.0       4.8
      66.0       1.0
      68.0       2.3
      69.0       1.1
      77.0       1.0
      79.0      11.9
      80.0      35.1
      81.0       2.2
      97.0       9.5
     107.0       3.7
     108.0      30.0
     109.0       2.0
     125.0       4.7
     126.0     100.0
     127.0       6.7

90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₆ O₃	0.043 g : 0.5 ml D₂O
pyrogallol

    Assign.     Shift(ppm)

      A             6.750
      B             6.601
     
     SOLVENT PEAK REMOVRD

     Hz     ppm     Int.

    615.88   6.877     93
    610.06   6.812    138
    606.19   6.769    256
    600.38   6.704    516
    593.56   6.628   1000
    592.81   6.620    769
    587.00   6.555    395
    583.81   6.519    244

in D2O