2-(4-Methylphenyl)-1,2-benzisothiazol-3(2H)-one
C14H11NOS
2514-30-9 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.6078 0.0000 0.0 0
M  V30 2 C 11.1970 2.7104 0.0 0
M  V30 3 N 5.0370 2.7104 0.0 0
M  V30 4 S 4.1320 3.9564 0.0 0
M  V30 5 C 4.1320 1.4645 0.0 0
M  V30 6 C 2.6673 3.4804 0.0 0
M  V30 7 C 2.6673 1.9404 0.0 0
M  V30 8 C 1.3336 4.2504 0.0 0
M  V30 9 C 1.3336 1.1704 0.0 0
M  V30 10 C 0.0000 3.4804 0.0 0
M  V30 11 C 0.0000 1.9404 0.0 0
M  V30 12 C 6.5770 2.7104 0.0 0
M  V30 13 C 7.3470 4.0442 0.0 0
M  V30 14 C 7.3470 1.3768 0.0 0
M  V30 15 C 8.8870 4.0442 0.0 0
M  V30 16 C 8.8870 1.3768 0.0 0
M  V30 17 C 9.6570 2.7104 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 5
M  V30 2 1 2 17
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 12
M  V30 6 1 4 6
M  V30 7 1 5 7
M  V30 8 1 6 7
M  V30 9 2 6 8
M  V30 10 2 7 9
M  V30 11 1 8 10
M  V30 12 1 9 11
M  V30 13 2 10 11
M  V30 14 2 12 13
M  V30 15 1 12 14
M  V30 16 1 13 15
M  V30 17 2 14 16
M  V30 18 2 15 17
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
2514-30-9

> <cas.index.name>
1,2-Benzisothiazol-3(2H)-one, 2-(4-methylphenyl)-

> <molecular.formula>
C14H11NOS

> <molecular.weight>
241.31

> <melting.point.experimental>
136.7-137.1 °C    Solvent: Benzene; Hexane

> <boiling.point.predicted>
418.2±38.0 °C    Press: 760 Torr

> <density.predicted>
1.297±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-0.03±0.20    Most Basic Temp: 25 °C

$$$$
