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Inherent Properties, Identifiers and References
ChemSpider ID: 20581465
Empirical Formula: C12H12N2O2
Molecular Weight: 216.2359
Nominal Mass: 216 Da
Average Mass: 216.2359 Da
Monoisotopic Mass: 216.089878 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: OC(=O)[C@@H]2CC\C1=N\c3ccccc3CN12
InChI:
InChIKey: -
(Details...) Original Reference(s)
Data SourceExternal ID(s)
Antony_WilliamsN/A
(Details...) Predicted Properties
LogP: # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 52.9 Å2
Index of Refraction: 1.712 Molar Refractivity: 58.91 cm3
Molar Volume: 150.3 cm3 Polarizability: 23.35 10-24cm3
Surface Tension: 60 dyne/cm Density: 1.43 g/cm3
Flash Point: 220.9 °C Enthalpy of Vaporization: 73.66 kJ/mol
Boiling Point: 441.6 °C at 760 mmHg Vapour Pressure: mmHg at 25°C