ChemSpider 2D Image | (2S)-2-(4-Benzylphenoxy)-3-phenylpropanoic acid | C22H20O3

(2S)-2-(4-Benzylphenoxy)-3-phenylpropanoic acid

  • Molecular FormulaC22H20O3
  • Average mass332.392 Da
  • Monoisotopic mass332.141235 Da
  • ChemSpider ID23333099

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(4-Benzylphenoxy)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-(4-Benzylphenoxy)-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-(4-benzylphénoxy)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[4-(phenylmethyl)phenoxy]-, (αS)- [ACD/Index Name]
(S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489074/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 507.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 178.2±20.3 °C
Index of Refraction: 1.609
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 19.86
ACD/KOC (pH 5.5): 66.71
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.05
Polar Surface Area: 47 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 281.6±3.0 cm3

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