5-Hydroxy-2-methyl-7-(2-thiiranylmethoxy)-4H-1-benzopyran-4-one
C13H12O4S
2133499-85-9 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.3348 0.0000 0.0 0
M  V30 2 O 2.6673 0.0000 0.0 0
M  V30 3 O 8.0023 4.6201 0.0 0
M  V30 4 C 9.3360 3.8501 0.0 0
M  V30 5 C 0.0000 4.6201 0.0 0
M  V30 6 C 4.0012 2.3101 0.0 0
M  V30 7 C 4.0012 3.8501 0.0 0
M  V30 8 C 5.3348 1.5400 0.0 0
M  V30 9 C 2.6673 1.5400 0.0 0
M  V30 10 C 5.3348 4.6201 0.0 0
M  V30 11 O 2.6673 4.6201 0.0 0
M  V30 12 C 6.6685 2.3101 0.0 0
M  V30 13 C 1.3337 2.3101 0.0 0
M  V30 14 C 6.6685 3.8501 0.0 0
M  V30 15 C 1.3337 3.8501 0.0 0
M  V30 16 C 10.6697 4.6201 0.0 0
M  V30 17 C 12.2097 4.6201 0.0 0
M  V30 18 S 11.4397 5.9538 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 8
M  V30 2 2 2 9
M  V30 3 1 3 4
M  V30 4 1 3 14
M  V30 5 1 4 16
M  V30 6 1 5 15
M  V30 7 1 6 7
M  V30 8 2 6 8
M  V30 9 1 6 9
M  V30 10 2 7 10
M  V30 11 1 7 11
M  V30 12 1 8 12
M  V30 13 1 9 13
M  V30 14 1 10 14
M  V30 15 1 11 15
M  V30 16 2 12 14
M  V30 17 2 13 15
M  V30 18 1 16 17
M  V30 19 1 16 18
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
2133499-85-9

> <cas.index.name>
4H-1-Benzopyran-4-one, 5-hydroxy-2-methyl-7-(2-thiiranylmethoxy)-

> <molecular.formula>
C13H12O4S

> <molecular.weight>
264.30

> <boiling.point.predicted>
490.4±45.0 °C    Press: 760 Torr

> <density.predicted>
1.419±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
6.37±0.40    Most Acidic Temp: 25 °C

$$$$
