Ethyl 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluorome...
C16H11Cl3F3N3O3
1160514-60-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 11.2094 6.7115 0.0 0
M  V30 2 F 12.6739 7.1875 0.0 0
M  V30 3 F 10.7335 8.1762 0.0 0
M  V30 4 F 9.7447 6.2356 0.0 0
M  V30 5 C 14.3958 5.6763 0.0 0
M  V30 6 O 15.8026 5.0498 0.0 0
M  V30 7 O 14.2347 7.2078 0.0 0
M  V30 8 C 17.0484 5.9550 0.0 0
M  V30 9 C 18.4554 5.3287 0.0 0
M  V30 10 N 4.6200 4.0011 0.0 0
M  V30 11 C 3.8500 2.6673 0.0 0
M  V30 12 C 2.3100 2.6673 0.0 0
M  V30 13 O 4.6200 1.3336 0.0 0
M  V30 14 C 1.5400 1.3336 0.0 0
M  V30 15 Cl 1.5400 4.0011 0.0 0
M  V30 16 Cl 0.0000 1.3336 0.0 0
M  V30 17 Cl 2.3100 0.0000 0.0 0
M  V30 18 N 10.7800 4.0011 0.0 0
M  V30 19 C 11.6852 5.2469 0.0 0
M  V30 20 N 11.6852 2.7552 0.0 0
M  V30 21 C 13.1499 4.7711 0.0 0
M  V30 22 C 13.1499 3.2311 0.0 0
M  V30 23 C 9.2400 4.0011 0.0 0
M  V30 24 C 8.4700 2.6673 0.0 0
M  V30 25 C 8.4700 5.3347 0.0 0
M  V30 26 C 6.9300 2.6673 0.0 0
M  V30 27 C 6.9300 5.3347 0.0 0
M  V30 28 C 6.1600 4.0011 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 19
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 5 21
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 10 11
M  V30 11 1 10 28
M  V30 12 1 11 12
M  V30 13 2 11 13
M  V30 14 2 12 14
M  V30 15 1 12 15
M  V30 16 1 14 16
M  V30 17 1 14 17
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 23
M  V30 21 2 19 21
M  V30 22 2 20 22
M  V30 23 1 21 22
M  V30 24 2 23 24
M  V30 25 1 23 25
M  V30 26 1 24 26
M  V30 27 2 25 27
M  V30 28 2 26 28
M  V30 29 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
1160514-60-2

> <cas.index.name>
1H-Pyrazole-4-carboxylic acid, 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-, ethyl ester

> <molecular.formula>
C16H11Cl3F3N3O3

> <molecular.weight>
456.63

> <melting.point.experimental>
151-153 °C    Solvent: Toluene

> <boiling.point.predicted>
534.0±50.0 °C    Press: 760 Torr

> <density.predicted>
1.54±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.97±0.70    Most Acidic Temp: 25 °C

$$$$
