3-Pyridinol, 5-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-, 1-oxide
C16H13F6NO2
3028055-45-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.3337 6.1601 0.0 0
M  V30 2 F 0.5637 4.8265 0.0 0
M  V30 3 F 0.0000 6.9302 0.0 0
M  V30 4 F 2.1037 7.4938 0.0 0
M  V30 5 C 4.0010 1.5400 0.0 0
M  V30 6 F 5.5410 1.5400 0.0 0
M  V30 7 F 4.0010 0.0000 0.0 0
M  V30 8 F 2.4610 1.5400 0.0 0
M  V30 9 C 6.6685 6.1601 0.0 0
M  V30 10 C 8.0022 5.3901 0.0 0
M  V30 11 C 9.3358 6.1601 0.0 0
M  V30 12 O 12.0033 1.5400 0.0 0
M  V30 13 O 14.6707 6.1601 0.0 0
M  V30 14 C 2.6673 5.3901 0.0 0
M  V30 15 C 2.6673 3.8501 0.0 0
M  V30 16 C 4.0010 6.1601 0.0 0
M  V30 17 C 4.0010 3.0801 0.0 0
M  V30 18 C 5.3348 5.3901 0.0 0
M  V30 19 C 5.3348 3.8501 0.0 0
M  V30 20 C 10.6697 5.3901 0.0 0
M  V30 21 C 10.6697 3.8501 0.0 0
M  V30 22 C 12.0033 6.1601 0.0 0
M  V30 23 C 12.0033 3.0801 0.0 0
M  V30 24 N 13.3370 5.3901 0.0 0 VAL=5
M  V30 25 C 13.3370 3.8501 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 14
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 17
M  V30 9 1 9 10
M  V30 10 1 9 18
M  V30 11 1 10 11
M  V30 12 1 11 20
M  V30 13 1 12 23
M  V30 14 2 13 24
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 1 15 17
M  V30 18 2 16 18
M  V30 19 2 17 19
M  V30 20 1 18 19
M  V30 21 1 20 21
M  V30 22 2 20 22
M  V30 23 2 21 23
M  V30 24 1 22 24
M  V30 25 1 23 25
M  V30 26 2 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
3028055-45-7

> <cas.index.name>
3-Pyridinol, 5-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-, 1-oxide

> <molecular.formula>
C16H13F6NO2

> <molecular.weight>
365.27

> <boiling.point.predicted>
420.4±40.0 °C    Press: 760 Torr

> <density.predicted>
1.37±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.14±0.14    Most Acidic Temp: 25 °C

$$$$
