ChemSpider 2D Image | 4-{(3S,4R)-4-[4-(3-Bromo-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol | C21H27BrO3

4-{(3S,4R)-4-[4-(3-Bromo-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol

  • Molecular FormulaC21H27BrO3
  • Average mass407.341 Da
  • Monoisotopic mass406.114349 Da
  • ChemSpider ID23215395

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

4-{(3S,4R)-4-[4-(3-Brom-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol [German] [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-Bromo-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-Bromo-2-hydroxypropoxy)phényl]-3-hexanyl}phénol [French] [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-bromo-2-hydroxypropoxy)phenyl]hexan-3-yl}phenol
Phenol, 4-[(1S,2R)-2-[4-(3-bromo-2-hydroxypropoxy)phenyl]-1-ethylbutyl]- [ACD/Index Name]
4-{2-[4-(3-Bromo-2-hydroxy-propoxy)-phenyl]-1-ethyl-butyl}-phenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL342244/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.5±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3204.27
ACD/KOC (pH 5.5): 11245.87
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3197.81
ACD/KOC (pH 7.4): 11223.17
Polar Surface Area: 50 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 317.0±3.0 cm3

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