(+)-Flurbiprofen
C15H13FO2
51543-39-6 Copyright (C) 2024 ACS
 18 19  0  0  1  0  0  0  0  0999 V2000
    4.6201    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    2.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0102    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    5.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <cas.rn>
51543-39-6

> <cas.index.name>
[1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, (αS)-

> <molecular.formula>
C15H13FO2

> <molecular.weight>
244.26

> <melting.point.experimental>
115-117 °C

> <boiling.point.predicted>
376.225±30.00 °C    Press: 760.00 Torr

> <density.predicted>
1.200±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.142±0.10    Most Acidic Temp: 25 °C

$$$$
