ChemSpider 2D Image | 5-{[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid | C18H16O5

5-{[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID35035802
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,3-Benzodioxole-4-carboxylic acid, 5-[[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]methyl]- [ACD/Index Name]
5-[[(1s,2r)-2-Oxidanyl-2,3-Dihydro-1h-Inden-1-Yl]methyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-{[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-{[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]méthyl}-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
CWU

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 192.5±23.6 °C
Index of Refraction: 1.681
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 24.90
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 76 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 217.5±3.0 cm3

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