ChemSpider 2D Image | 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid | C12H8O4S

4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid

  • Molecular FormulaC12H8O4S
  • Average mass248.255 Da
  • Monoisotopic mass248.014328 Da
  • ChemSpider ID26332787

More details:

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

(3E)-4-(3-Hydroxy-1-benzothiophen-2-yl)-2-oxo-3-butenoic acid [ACD/IUPAC Name]
(3E)-4-(3-Hydroxy-1-benzothiophen-2-yl)-2-oxo-3-butensäure [German] [ACD/IUPAC Name]
3-Butenoic acid, 4-(3-hydroxybenzo[b]thien-2-yl)-2-oxo-, (3E)- [ACD/Index Name]
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
Acide (3E)-4-(3-hydroxy-1-benzothiophén-2-yl)-2-oxo-3-buténoïque [French] [ACD/IUPAC Name]
  • Miscellaneous

    • Chemical Class:

      A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. ChEBI CHEBI:62604

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

Density: 1.5±0.1 g/cm3
Boiling Point: 484.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 247.1±28.7 °C
Index of Refraction: 1.765
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 160.7±3.0 cm3

Click to predict properties on the Chemicalize site


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