Indole-3-carboxaldehyde
C9H7NO
487-89-8 Copyright (C) 2023 ACS
 11 12  0  0  0  0  0  0  0  0999 V2000
    5.7308    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    2.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <cas.rn>
487-89-8

> <cas.index.name>
1H-Indole-3-carboxaldehyde

> <molecular.formula>
C9H7NO

> <molecular.weight>
145.16

> <melting.point.experimental>
196.5 °C

> <boiling.point.predicted>
339.1±15.0 °C    Press: 760 Torr

> <density.predicted>
1.278±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.50±0.30    Most Acidic Temp: 25 °C

$$$$
