ChemSpider 2D Image | [(1S,6S)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitrile | C9H9Br2NO3

[(1S,6S)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitrile

  • Molecular FormulaC9H9Br2NO3
  • Average mass338.981 Da
  • Monoisotopic mass336.894897 Da
  • ChemSpider ID88297020

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1S,6S)-3,5-Dibrom-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitril [German] [ACD/IUPAC Name]
[(1S,6S)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitrile [ACD/IUPAC Name]
[(1S,6S)-3,5-Dibromo-1,6-dihydroxy-4-méthoxy-2,4-cyclohexadién-1-yl]acétonitrile [French] [ACD/IUPAC Name]
2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S,6S)- [ACD/Index Name]
28656-91-9 [RN]
aeroplysinin I

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

Density: 2.0±0.1 g/cm3
Boiling Point: 479.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.29
ACD/KOC (pH 5.5): 171.65
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 171.50
Polar Surface Area: 73 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 168.2±5.0 cm3

Click to predict properties on the Chemicalize site


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