Phaclofen
C9H13ClNO3P
114012-12-3 Copyright (C) 2025 ACS
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8500    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0009    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6673    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
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 15  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>
114012-12-3

> <cas.index.name>
Phosphonic acid, P-[3-amino-2-(4-chlorophenyl)propyl]-

> <molecular.formula>
C9H13ClNO3P

> <molecular.weight>
249.63

> <melting.point.experimental>
249-252 °C

> <boiling.point.predicted>
467.145±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.432±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.866±0.10    Most Acidic Temp: 25 °C

$$$$
