ChemSpider 2D Image | 4-[(3E)-5-Oxo-3-penten-1-yn-1-yl]benzonitrile | C12H7NO

4-[(3E)-5-Oxo-3-penten-1-yn-1-yl]benzonitrile

  • Molecular FormulaC12H7NO
  • Average mass181.190 Da
  • Monoisotopic mass181.052765 Da
  • ChemSpider ID61224323

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(3E)-5-Oxo-3-penten-1-in-1-yl]benzonitril [German] [ACD/IUPAC Name]
4-[(3E)-5-Oxo-3-penten-1-yn-1-yl]benzonitrile [ACD/IUPAC Name]
4-[(3E)-5-Oxo-3-pentén-1-yn-1-yl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(3E)-5-oxo-3-penten-1-yn-1-yl]- [ACD/Index Name]
1379654-75-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.3±27.9 °C
Index of Refraction: 1.591
Molar Refractivity: 52.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.19
ACD/KOC (pH 5.5): 454.23
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.19
ACD/KOC (pH 7.4): 454.23
Polar Surface Area: 41 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 156.0±5.0 cm3

Click to predict properties on the Chemicalize site


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