ChemSpider 2D Image | (1S,3R)-Bromadiolone | C30H23BrO4

(1S,3R)-Bromadiolone

  • Molecular FormulaC30H23BrO4
  • Average mass527.405 Da
  • Monoisotopic mass526.077942 Da
  • ChemSpider ID34991550

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3R)-Bromadiolone
2H-1-Benzopyran-2-one, 3-[(1S,3R)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy- [ACD/Index Name]
3-[(1S,3R)-3-(4'-Brom-4-biphenylyl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[(1S,3R)-3-(4'-Bromo-4-biphenylyl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[(1S,3R)-3-(4'-Bromo-4-biphénylyl)-3-hydroxy-1-phénylpropyl]-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
Bromadiolone [Wiki]
249-205-9 [EINECS]
28772-56-7 [RN]
UNII-J2FR050NM5

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

Density: 1.5±0.1 g/cm3
Boiling Point: 723.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.3±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 6255.52
ACD/KOC (pH 5.5): 9191.20
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 107.91
ACD/KOC (pH 7.4): 158.55
Polar Surface Area: 67 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 362.6±3.0 cm3

Click to predict properties on the Chemicalize site


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