ChemSpider 2D Image | (4S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)(1-~2~H)-1,4-dihydro-2H-3,1-benzoxazin-2-one | C14H8DClF3NO2

(4S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)(1-2H)-1,4-dihydro-2H-3,1-benzoxazin-2-one

  • Molecular FormulaC14H8DClF3NO2
  • Average mass316.681 Da
  • Monoisotopic mass316.033661 Da
  • ChemSpider ID95636689

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(4S)-6-Chlor-4-(cyclopropylethinyl)-4-(trifluormethyl)(1-2H)-1,4-dihydro-2H-3,1-benzoxazin-2-on [German] [ACD/IUPAC Name]
(4S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)(1-2H)-1,4-dihydro-2H-3,1-benzoxazin-2-one [ACD/IUPAC Name]
(4S)-6-Chloro-4-(cyclopropyléthynyl)-4-(trifluorométhyl)(1-2H)-1,4-dihydro-2H-3,1-benzoxazin-2-one [French] [ACD/IUPAC Name]
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-1-d-4-(trifluoromethyl)-, (4S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 340.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.8±27.9 °C
Index of Refraction: 1.581
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1260.15
ACD/KOC (pH 5.5): 5766.04
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1258.37
ACD/KOC (pH 7.4): 5757.93
Polar Surface Area: 38 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 205.3±5.0 cm3

Click to predict properties on the Chemicalize site


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