p-Toluic acid
C8H8O2
99-94-5 Copyright (C) 2023 ACS
 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7700    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <cas.rn>
99-94-5

> <cas.index.name>
Benzoic acid, 4-methyl-

> <molecular.formula>
C8H8O2

> <molecular.weight>
136.15

> <melting.point.experimental>
179.6 °C

> <boiling.point.predicted>
275.3±9.0 °C    Press: 760 Torr

> <density.experimental>
1.251 g/cm³

> <pka.predicted>
4.37±0.10    Most Acidic Temp: 25 °C

$$$$
