ChemSpider 2D Image | (1r,3r,5r,7r)-2-Isothiocyanatoadamantane | C11H15NS

(1r,3r,5r,7r)-2-Isothiocyanatoadamantane

  • Molecular FormulaC11H15NS
  • Average mass193.309 Da
  • Monoisotopic mass193.092514 Da
  • ChemSpider ID26500028

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1r,3r,5r,7r)-2-Isothiocyanatoadamantan [German] [ACD/IUPAC Name]
(1r,3r,5r,7r)-2-Isothiocyanatoadamantane [ACD/IUPAC Name]
(1r,3r,5r,7r)-2-Isothiocyanatoadamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane, 2-isothiocyanato- [ACD/Index Name]
2-Adamantane isothiocyanate
65068-86-2 [RN]
MFCD03923616

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

Density: 1.4±0.1 g/cm3
Boiling Point: 305.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 143.8±26.5 °C
Index of Refraction: 1.750
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.38
ACD/KOC (pH 5.5): 3468.05
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 619.38
ACD/KOC (pH 7.4): 3468.05
Polar Surface Area: 44 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 137.4±7.0 cm3

Click to predict properties on the Chemicalize site


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