ChemSpider 2D Image | [4-(3-Isothiocyanato-1-propyn-1-yl)-2-propoxyphenyl]boronic acid | C13H14BNO3S

[4-(3-Isothiocyanato-1-propyn-1-yl)-2-propoxyphenyl]boronic acid

  • Molecular FormulaC13H14BNO3S
  • Average mass275.131 Da
  • Monoisotopic mass275.078735 Da
  • ChemSpider ID83622343

More details:

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

[4-(3-Isothiocyanato-1-propin-1-yl)-2-propoxyphenyl]borsäure [German] [ACD/IUPAC Name]
[4-(3-Isothiocyanato-1-propyn-1-yl)-2-propoxyphenyl]boronic acid [ACD/IUPAC Name]
Acide [4-(3-isothiocyanato-1-propyn-1-yl)-2-propoxyphényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[4-(3-isothiocyanato-1-propyn-1-yl)-2-propoxyphenyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.9±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.56
ACD/KOC (pH 5.5): 3322.19
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 535.81
ACD/KOC (pH 7.4): 3050.36
Polar Surface Area: 94 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 252.0±7.0 cm3

Click to predict properties on the Chemicalize site


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