(±)-Tulobuterol
C12H18ClNO
41570-61-0 Copyright (C) 2024 ACS
 15 15  0  0  0  0  0  0  0  0999 V2000
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <cas.rn>
41570-61-0

> <cas.index.name>
Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-

> <molecular.formula>
C12H18ClNO

> <molecular.weight>
227.73

> <melting.point.experimental>
89-91 °C

> <boiling.point.predicted>
338.178±27.00 °C    Press: 760.00 Torr

> <density.predicted>
1.098±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.624±0.20    Most Acidic Temp: 25 °C

$$$$
