ChemSpider 2D Image | 3,3'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-bromo-6-methylphenol) | C21H16Br2O5S

3,3'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-bromo-6-methylphenol)

  • Molecular FormulaC21H16Br2O5S
  • Average mass540.222 Da
  • Monoisotopic mass537.908508 Da
  • ChemSpider ID5884326

More details:

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

3,3'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(5-brom-6-methylphenol) [German] [ACD/IUPAC Name]
3,3'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-bromo-6-methylphenol) [ACD/IUPAC Name]
3,3'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(5-bromo-6-méthylphénol) [French] [ACD/IUPAC Name]
Phenol, 3,3'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-bromo-6-methyl- [ACD/Index Name]

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

ZINC05225129 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 351.0±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21319.89
ACD/KOC (pH 5.5): 43651.57
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19658.01
ACD/KOC (pH 7.4): 40248.94
Polar Surface Area: 92 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 304.7±3.0 cm3

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