ChemSpider 2D Image | 4-Bromo-2-{[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}benzoic acid | C13H9BrO5S

4-Bromo-2-{[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}benzoic acid

  • Molecular FormulaC13H9BrO5S
  • Average mass357.177 Da
  • Monoisotopic mass355.935394 Da
  • ChemSpider ID41175408

More details:

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

4-Brom-2-{[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
4-Bromo-2-{[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}benzoic acid [ACD/IUPAC Name]
Acide 4-bromo-2-{[(5-hydroxy-4-oxo-4H-pyran-2-yl)méthyl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-2-[[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]thio]- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.3±30.1 °C
Index of Refraction: 1.726
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.44
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 84.3±5.0 dyne/cm
Molar Volume: 194.3±5.0 cm3

Click to predict properties on the Chemicalize site


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