Aurintricarboxylic acid
C22H14O9
4431-00-9 Copyright (C) 2024 ACS
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    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
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  1 26  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <cas.rn>
4431-00-9

> <cas.index.name>
Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy-

> <molecular.formula>
C22H14O9

> <molecular.weight>
422.34

> <melting.point.experimental>
246-250 °C

> <boiling.point.predicted>
759.640±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.650±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.197±0.20    Most Acidic Temp: 25 °C

$$$$
