ChemSpider 2D Image | 1-[(6S,9aS)-3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl]methanamine | C14H18BrNO2

1-[(6S,9aS)-3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl]methanamine

  • Molecular FormulaC14H18BrNO2
  • Average mass312.202 Da
  • Monoisotopic mass311.052094 Da
  • ChemSpider ID23275715

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(6S,9aS)-3-Brom-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl]methanamin [German] [ACD/IUPAC Name]
1-[(6S,9aS)-3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl]methanamine [ACD/IUPAC Name]
1-[(6S,9aS)-3-Bromo-5-méthoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulén-6-yl]méthanamine [French] [ACD/IUPAC Name]
cyclohepta[cd]benzofuran-6-methanamine, 9-bromo-2,2a,3,4,5,6-hexahydro-7-methoxy-, (2aS,6S)- [ACD/Index Name]
[(1S,9S)-5-bromo-7-methoxy-3-oxatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-yl]methanamine
C-(3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo-[cd]azulen-6-yl)methylamine
CHEMBL213612

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 173.1±27.9 °C
Index of Refraction: 1.581
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.73
Polar Surface Area: 44 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 223.9±3.0 cm3

Click to predict properties on the Chemicalize site


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