ChemSpider 2D Image | 1-((4-Chlorophenyl)methyl)-1a,9b-dihydro-1H-phenanthro(9,10-b)azirine | C21H16ClN

1-((4-Chlorophenyl)methyl)-1a,9b-dihydro-1H-phenanthro(9,10-b)azirine

  • Molecular FormulaC21H16ClN
  • Average mass317.811 Da
  • Monoisotopic mass317.097137 Da
  • ChemSpider ID52085545

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1aR,9bS)-1-(4-Chlorbenzyl)-1a,9b-dihydro-1H-phenanthro[9,10-b]aziren [German] [ACD/IUPAC Name]
(1aR,9bS)-1-(4-Chlorobenzyl)-1a,9b-dihydro-1H-phenanthro[9,10-b]azirene [ACD/IUPAC Name]
(1aR,9bS)-1-(4-Chlorobenzyl)-1a,9b-dihydro-1H-phénanthro[9,10-b]azirène [French] [ACD/IUPAC Name]
1-((4-Chlorophenyl)methyl)-1a,9b-dihydro-1H-phenanthro(9,10-b)azirine
126370-96-5 [RN]
1H-Phenanthro[9,10-b]azirine, 1-[(4-chlorophenyl)methyl]-1a,9b-dihydro-, (1aR,9bS)- [ACD/Index Name]

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

39V34E6R9Y [DBID]
UNII:39V34E6R9Y [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.7±25.9 °C
Index of Refraction: 1.690
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7741.88
ACD/KOC (pH 5.5): 20221.28
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9041.45
ACD/KOC (pH 7.4): 23615.68
Polar Surface Area: 3 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 246.1±3.0 cm3

Click to predict properties on the Chemicalize site


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