ChemSpider 2D Image | (4R,4aS)-2-Amino-4-(3-bromophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C19H15BrN4

(4R,4aS)-2-Amino-4-(3-bromophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

  • Molecular FormulaC19H15BrN4
  • Average mass379.253 Da
  • Monoisotopic mass378.048004 Da
  • ChemSpider ID62597374

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,4aS)-2-Amino-4-(3-bromophényl)-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
(4R,4aS)-2-Amino-4-(3-bromophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
(4R,4aS)-2-Amino-4-(3-bromphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-(3-bromophenyl)-4a,5,6,7-tetrahydro-, (4R,4aS)- [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: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 883.10
ACD/KOC (pH 5.5): 4460.04
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 890.29
ACD/KOC (pH 7.4): 4496.37
Polar Surface Area: 97 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 250.8±5.0 cm3

Click to predict properties on the Chemicalize site


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