ChemSpider 2D Image | 3-[2-Methyl-3-(methylsulfanyl)-1-benzofuran-5-yl]propanoic acid | C13H14O3S

3-[2-Methyl-3-(methylsulfanyl)-1-benzofuran-5-yl]propanoic acid

  • Molecular FormulaC13H14O3S
  • Average mass250.314 Da
  • Monoisotopic mass250.066360 Da
  • ChemSpider ID21125091

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[2-Methyl-3-(methylsulfanyl)-1-benzofuran-5-yl]propanoic acid [ACD/IUPAC Name]
3-[2-Methyl-3-(methylsulfanyl)-1-benzofuran-5-yl]propansäure [German] [ACD/IUPAC Name]
5-Benzofuranpropanoic acid, 2-methyl-3-(methylthio)- [ACD/Index Name]
Acide 3-[2-méthyl-3-(méthylsulfanyl)-1-benzofuran-5-yl]propanoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 412.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 203.0±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 24.09
ACD/KOC (pH 5.5): 174.15
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.74
Polar Surface Area: 76 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 196.1±5.0 cm3

Click to predict properties on the Chemicalize site


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