ChemSpider 2D Image | Benzyl 6,6-dibromopenicillanate | C21H19Br2NO3S

Benzyl 6,6-dibromopenicillanate

  • Molecular FormulaC21H19Br2NO3S
  • Average mass525.253 Da
  • Monoisotopic mass522.945251 Da
  • ChemSpider ID21112542

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-6,6-Dibromo-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de diphénylméthyle [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6-dibromo-3,3-dimethyl-7-oxo-, diphenylmethyl ester, (2S)- [ACD/Index Name]
Benzyl 6,6-dibromopenicillanate
Diphenylmethyl (2S)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
Diphenylmethyl-(2S)-6,6-dibrom-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
75527-84-3 [RN]
MFCD07367790 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12461.83
ACD/KOC (pH 5.5): 29730.76
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12461.83
ACD/KOC (pH 7.4): 29730.76
Polar Surface Area: 72 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 309.0±5.0 cm3

Click to predict properties on the Chemicalize site


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