ChemSpider 2D Image | 5-Bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid | C22H27BrO3S

5-Bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid

  • Molecular FormulaC22H27BrO3S
  • Average mass451.417 Da
  • Monoisotopic mass450.086426 Da
  • ChemSpider ID35034789

More details:

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

5-Brom-2-{[3-(octyloxy)benzyl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
5-Bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid [ACD/IUPAC Name]
Acide 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-[[[3-(octyloxy)phenyl]methyl]thio]- [ACD/Index Name]
2CN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 5481.83
ACD/KOC (pH 5.5): 3678.59
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 824.92
ACD/KOC (pH 7.4): 553.56
Polar Surface Area: 72 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 339.7±5.0 cm3

Click to predict properties on the Chemicalize site


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