ChemSpider 2D Image | {4-[(1E)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl}boronic acid | C12H12BNO4

{4-[(1E)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl}boronic acid

  • Molecular FormulaC12H12BNO4
  • Average mass245.039 Da
  • Monoisotopic mass245.085938 Da
  • ChemSpider ID58803177

  • Double-bond stereo - Double-bond stereo

More details:

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

{4-[(1E)-2-Cyan-3-ethoxy-3-oxo-1-propen-1-yl]phenyl}borsäure [German] [ACD/IUPAC Name]
{4-[(1E)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl}boronic acid [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-boronophenyl)-2-cyano-, ethyl ester, (2E)- [ACD/Index Name]
Acide {4-[(1E)-2-cyano-3-éthoxy-3-oxo-1-propén-1-yl]phényl}boronique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4459850/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 232.7±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.97
ACD/KOC (pH 5.5): 241.37
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 12.99
ACD/KOC (pH 7.4): 209.46
Polar Surface Area: 91 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 195.5±5.0 cm3

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