Chemical Properties of 2-Bromothioanisole

2-Bromothioanisole

InChI
InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChI Key
ALAQDUSTXPEHMH-UHFFFAOYSA-N
Formula
C7H7BrS
SMILES
CSc1ccccc1Br
Molecular Weight1
203.10
Other Names
  • Benzene, 1-bromo-2-(methylthio)-
  • Sulfide, o-bromophenyl methyl
  • o-Bromo(methylthio)benzene
  • o-Bromophenyl methyl sulfide
  • o-Bromothioanisole
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Physical Properties

Property Value Unit Source
ΔfusH° 16.95 kJ/mol Joback Calculated Property
IE 8.28 eV Relay (1.0) Calculated Property
log10WS -3.39 Relay (1.0) Calculated Property
logPoct/wat 3.171 Crippen Calculated Property
McVol 119.580 ml/mol McGowan Calculated Property
Tboil 523.29 K Relay (1.0) Calculated Property
Tfus [248.60; 249.15] K Show Hide
Tfus 249.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 248.60 K NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr [418.70; 529.00] K [1.80; 102.00] Show Hide
Tboilr 448.50 ± 3.50 K 1.80 NIST
Tboilr 418.70 K 3.60 NIST
Tboilr 529.00 K 102.00 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [133.76; 294.56] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A4.71000e+00
Coefficient B5.63010e-01
Coefficient C-3.52360e-04
Coefficient D7.92000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 133.76 J/mol×K 273.00 Calculated Property
Cp,gas 163.30 J/mol×K 353.78 Calculated Property
Cp,gas 189.33 J/mol×K 434.56 Calculated Property
Cp,gas 212.11 J/mol×K 515.33 Calculated Property
Cp,gas 231.89 J/mol×K 596.11 Calculated Property
Cp,gas 248.92 J/mol×K 676.89 Calculated Property
Cp,gas 263.46 J/mol×K 757.67 Calculated Property
Cp,gas 275.74 J/mol×K 838.44 Calculated Property
Cp,gas 286.02 J/mol×K 919.22 Calculated Property
Cp,gas 294.56 J/mol×K 1000.00 Calculated Property

Similar Compounds

Benzene, 1-bromo-4-(methylthio)-. Benzene, (methylthio)-. 2-Bromothiophenol. 1,3-Benzenedithiol, S,S'-dimethyl-. Benzene, (methylsulfinyl)-. Bis(phenylthio)methane. 1,4-Benzenedithiol, S,S'-dimethyl-. 3-BROMOTHIOPHENOL. BENZENE, (METHYLSULFONYL)-. 4-(Methylthio)thiophenol. Benzene, 1-methyl-3-(methylthio)-. 2-(Methylmercapto)benzonitrile. 3-Chlorothioanisole. Benzene, (ethylthio)-. 2-Bromobenzenesulphonyl chloride.

Find more compounds similar to 2-Bromothioanisole.

Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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