(2Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acid
C9H7IO2S
179528-45-1 Copyright (C) 2024 ACS
 13 13  0  0  0  0  0  0  0  0999 V2000
    5.3347    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <cas.rn>
179528-45-1

> <cas.index.name>
2-Propenoic acid, 3-(4-iodophenyl)-2-mercapto-, (2Z)-

> <molecular.formula>
C9H7IO2S

> <molecular.weight>
306.12

> <melting.point.experimental>
160 °C

> <boiling.point.predicted>
410.397±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.902±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.985±0.10    Most Acidic Temp: 25 °C

$$$$
