ChemSpider 2D Image | (2S,3S)-2,3-Bis{[3-hydroxy(2,4,6-~2~H_3_)phenyl]methyl}-1,4-butanediol | C18H16D6O4

(2S,3S)-2,3-Bis{[3-hydroxy(2,4,6-2H3)phenyl]methyl}-1,4-butanediol

  • Molecular FormulaC18H16D6O4
  • Average mass308.402 Da
  • Monoisotopic mass308.189484 Da
  • ChemSpider ID107442885

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3S)-2,3-Bis{[3-hydroxy(2,4,6-2H3)phenyl]methyl}-1,4-butandiol [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Bis{[3-hydroxy(2,4,6-2H3)phenyl]methyl}-1,4-butanediol [ACD/IUPAC Name]
(2S,3S)-2,3-Bis{[3-hydroxy(2,4,6-2H3)phényl]méthyl}-1,4-butanediol [French] [ACD/IUPAC Name]
1,4-Butanediol, 2,3-bis[(3-hydroxyphenyl-2,4,6-d3)methyl]-, (2S,3S)- [ACD/Index Name]
104411-12-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 262.5±24.7 °C
Index of Refraction: 1.626
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.52
ACD/KOC (pH 5.5): 281.22
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.43
ACD/KOC (pH 7.4): 279.77
Polar Surface Area: 81 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 241.6±3.0 cm3

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