2-Chloro-5-[4,5-dihydro-5-oxo-4-[(5-phenyl-2-furanyl)methylene]-3-(trifluorom...
C22H12ClF3N2O4
496807-64-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5367 6.7983 0.0 0
M  V30 2 C 6.2949 4.3084 0.0 0
M  V30 3 C 7.9701 1.4068 0.0 0
M  V30 4 F 9.3770 0.7805 0.0 0
M  V30 5 F 7.3437 0.0000 0.0 0
M  V30 6 F 6.5632 2.0333 0.0 0
M  V30 7 C 15.5987 4.6655 0.0 0
M  V30 8 O 16.9324 5.4355 0.0 0
M  V30 9 O 15.5987 3.1255 0.0 0
M  V30 10 Cl 15.5987 7.7456 0.0 0
M  V30 11 N 10.2639 4.6655 0.0 0
M  V30 12 C 8.8569 5.2919 0.0 0
M  V30 13 N 10.1029 3.1340 0.0 0
M  V30 14 C 7.8265 4.1475 0.0 0
M  V30 15 C 8.5965 2.8138 0.0 0
M  V30 16 C 11.5975 5.4355 0.0 0
M  V30 17 C 12.9312 4.6655 0.0 0
M  V30 18 C 11.5975 6.9756 0.0 0
M  V30 19 C 14.2650 5.4355 0.0 0
M  V30 20 C 12.9312 7.7456 0.0 0
M  V30 21 C 14.2650 6.9756 0.0 0
M  V30 22 C 5.6684 5.7154 0.0 0
M  V30 23 O 4.1621 6.0355 0.0 0
M  V30 24 C 6.4384 7.0490 0.0 0
M  V30 25 C 4.0012 7.5671 0.0 0
M  V30 26 C 5.4080 8.1934 0.0 0
M  V30 27 C 2.6673 8.3371 0.0 0
M  V30 28 C 1.3337 7.5671 0.0 0
M  V30 29 C 2.6673 9.8772 0.0 0
M  V30 30 C 0.0000 8.3371 0.0 0
M  V30 31 C 1.3337 10.6472 0.0 0
M  V30 32 C 0.0000 9.8772 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 12
M  V30 2 2 2 14 CFG=2
M  V30 3 1 2 22
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 3 6
M  V30 7 1 3 15
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 1 7 19
M  V30 11 1 10 21
M  V30 12 1 11 12
M  V30 13 1 11 13
M  V30 14 1 11 16
M  V30 15 1 12 14
M  V30 16 2 13 15
M  V30 17 1 14 15
M  V30 18 2 16 17
M  V30 19 1 16 18
M  V30 20 1 17 19
M  V30 21 2 18 20
M  V30 22 2 19 21
M  V30 23 1 20 21
M  V30 24 1 22 23
M  V30 25 2 22 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 2 27 28
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 33 2 29 31
M  V30 34 2 30 32
M  V30 35 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
496807-64-8

> <cas.index.name>
Benzoic acid, 2-chloro-5-[4,5-dihydro-5-oxo-4-[(5-phenyl-2-furanyl)methylene]-3-(trifluoromethyl)-1H-pyrazol-1-yl]-

> <molecular.formula>
C22H12ClF3N2O4

> <molecular.weight>
460.79

> <boiling.point.predicted>
583.8±60.0 °C    Press: 760 Torr

> <density.predicted>
1.48±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.66±0.25    Most Acidic Temp: 25 °C

$$$$
