ChemSpider 2D Image | 4-{(3S,4R)-4-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol | C21H27ClO3

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

  • Molecular FormulaC21H27ClO3
  • Average mass362.890 Da
  • Monoisotopic mass362.164886 Da
  • ChemSpider ID23215394

  • 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-Chlor-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol [German] [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-3-hexanyl}phenol [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-Chloro-2-hydroxypropoxy)phényl]-3-hexanyl}phénol [French] [ACD/IUPAC Name]
4-{(3S,4R)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]hexan-3-yl}phenol
Phenol, 4-[(1S,2R)-2-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-ethylbutyl]- [ACD/Index Name]
4-{2-[4-(3-Chloro-2-hydroxy-propoxy)-phenyl]-1-ethyl-butyl}-phenol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2130.43
ACD/KOC (pH 5.5): 8396.73
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2126.14
ACD/KOC (pH 7.4): 8379.81
Polar Surface Area: 50 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 315.2±3.0 cm3

Click to predict properties on the Chemicalize site


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