5,6-Dihydroxyindole
C8H7NO2
3131-52-0 Copyright (C) 2024 ACS
 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    2.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <cas.rn>
3131-52-0

> <cas.index.name>
1H-Indole-5,6-diol

> <molecular.formula>
C8H7NO2

> <molecular.weight>
149.15

> <melting.point.experimental>
140 °C

> <boiling.point.predicted>
411.230±25.00 °C    Press: 760.00 Torr

> <density.predicted>
1.511±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.806±0.40    Most Acidic Temp: 25 °C

$$$$
