2-[(2-Phenylethyl)thio]-3-pyridinecarboxylic acid
C14H13NO2S
496775-95-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.5400 4.0011 0.0 0
M  V30 2 O 0.0000 4.0011 0.0 0
M  V30 3 O 2.3100 5.3347 0.0 0
M  V30 4 S 4.6200 4.0011 0.0 0
M  V30 5 C 6.1600 4.0011 0.0 0
M  V30 6 C 6.9300 5.3347 0.0 0
M  V30 7 C 2.3100 2.6674 0.0 0
M  V30 8 C 3.8500 2.6674 0.0 0
M  V30 9 C 1.5400 1.3338 0.0 0
M  V30 10 N 4.6200 1.3338 0.0 0
M  V30 11 C 2.3100 0.0000 0.0 0
M  V30 12 C 3.8500 0.0000 0.0 0
M  V30 13 C 8.4700 5.3347 0.0 0
M  V30 14 C 9.2400 6.6685 0.0 0
M  V30 15 C 9.2400 4.0011 0.0 0
M  V30 16 C 10.7800 6.6685 0.0 0
M  V30 17 C 10.7800 4.0011 0.0 0
M  V30 18 C 11.5500 5.3347 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 7
M  V30 4 1 4 5
M  V30 5 1 4 8
M  V30 6 1 5 6
M  V30 7 1 6 13
M  V30 8 2 7 8
M  V30 9 1 7 9
M  V30 10 1 8 10
M  V30 11 2 9 11
M  V30 12 2 10 12
M  V30 13 1 11 12
M  V30 14 2 13 14
M  V30 15 1 13 15
M  V30 16 1 14 16
M  V30 17 2 15 17
M  V30 18 2 16 18
M  V30 19 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
496775-95-2

> <cas.index.name>
3-Pyridinecarboxylic acid, 2-[(2-phenylethyl)thio]-

> <molecular.formula>
C14H13NO2S

> <molecular.weight>
259.33

> <boiling.point.predicted>
449.1±40.0 °C    Press: 760 Torr

> <density.predicted>
1.29±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.82±0.36    Most Acidic Temp: 25 °C

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