Chemical Properties of Benzo[b]thiophene 1,1-dioxide, 3-methyl- (CAS 6406-91-3)

Benzo[b]thiophene 1,1-dioxide, 3-methyl-

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InChI
InChI=1S/C9H8O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h2-6H,1H3
InChI Key
DCAZNDCIMXHKOS-UHFFFAOYSA-N
Formula
C9H8O2S
SMILES
CC1=CS(=O)(=O)c2ccccc21
Molecular Weight1
180.22
CAS
6406-91-3
Other Names
  • 3-Methyl-1-thiaindene 1,1-dioxide
  • 3-Methyl-benzo(b)thiophene-1,1-dioxide
  • 3-Methylbenzo[b]thiophene dioxide
  • 3-Methylbenzothiophene 1,1-dioxide
  • Benzo[b]thiophene, 3-methyl-, 1,1-dioxide
Sources

Physical Properties

Property Value Unit Source
Δcliquid -5196.00 ± 83.00 kJ/mol NIST
Δf -245.33 kJ/mol Joback Calculated Property
Δfgas -314.54 kJ/mol Joback Calculated Property
Δfliquid 214.00 kJ/mol NIST
Δfus 21.52 kJ/mol Joback Calculated Property
Δvap 57.37 kJ/mol Joback Calculated Property
IE 9.20 eV NIST
logPoct/wat 1.83 Crippen Calculated Property
Pc 4756.24 kPa Joback Calculated Property
Tboil 479.36 K Joback Calculated Property
Tc 693.23 K Joback Calculated Property
Tfus 353.20 K Joback Calculated Property
Vc 0.49 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 254.35 J/mol×K 479.36 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 3
=O 2
-CH3 1
-S- (ring) 1
=CH- (ring) 5

Similar Compounds

3,7-Dimethyl-1-thiaindene sulfone. Benzo[b]thiophene, 1,1-dioxide. 2-Methylthianaphthene-1,1 dioxide. 2-Bromobenzothiophene sulfone. (E)-1-Methyl-4-(2-phenylethenyl)sulphonylbenzene. (Z)-1-Methyl-4-(2-phenylethenyl)sulphonylbenzene. (E)-(2-Phenylethenyl)-sulphonylbenzene. ISOXAFLUTOLE. Piroxicam. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. Ergocristin. Codeinone, 14-hydroxy-. ERGOTAMINE. 1-Oxo-2-(3-phenylrhodanin-5-ylidene)-3-pyridinium-4-naphthoxide. Tetracycline hydrochloride.

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