(2S)-2-[4-Bromo-2-(3-isoxazolyl)phenoxy]propanoic acid
C12H10BrNO4
2354321-33-6 Copyright (C) 2024 ACS
 18 19  0  0  1  0  0  0  0  0999 V2000
    5.3347    3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9898    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    6.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <cas.rn>
2354321-33-6

> <cas.index.name>
Propanoic acid, 2-[4-bromo-2-(3-isoxazolyl)phenoxy]-, (2S)-

> <molecular.formula>
C12H10BrNO4

> <molecular.weight>
312.12

> <boiling.point.predicted>
432.291±35.00 °C    Press: 760.00 Torr

> <density.predicted>
1.569±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.991±0.10    Most Acidic Temp: 25 °C

$$$$
