ChemSpider 2D Image | (1S,5S,6S)-3-Bromo-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one | C6H5BrO3

(1S,5S,6S)-3-Bromo-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

  • Molecular FormulaC6H5BrO3
  • Average mass205.006 Da
  • Monoisotopic mass203.942200 Da
  • ChemSpider ID58914473

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5S,6S)-3-Brom-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-on [German] [ACD/IUPAC Name]
(1S,5S,6S)-3-Bromo-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one [ACD/IUPAC Name]
(1S,5S,6S)-3-Bromo-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-én-2-one [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-3-en-2-one, 3-bromo-5-hydroxy-, (1S,5S,6S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 400.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 196.1±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.74
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.74
Polar Surface Area: 50 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 95.4±3.0 cm3

Click to predict properties on the Chemicalize site


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