ChemSpider 2D Image | 5-Nitro-3-[(5-nitro-3-thienyl)methyl]-1,3-benzoxazol-2(3H)-one | C12H7N3O6S

5-Nitro-3-[(5-nitro-3-thienyl)methyl]-1,3-benzoxazol-2(3H)-one

  • Molecular FormulaC12H7N3O6S
  • Average mass321.266 Da
  • Monoisotopic mass321.005554 Da
  • ChemSpider ID31617185

More details:

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

2(3H)-Benzoxazolone, 5-nitro-3-[(5-nitro-3-thienyl)methyl]- [ACD/Index Name]
5-Nitro-3-[(5-nitro-3-thienyl)methyl]-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Nitro-3-[(5-nitro-3-thienyl)methyl]-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
5-Nitro-3-[(5-nitro-3-thiényl)méthyl]-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 555.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±32.9 °C
Index of Refraction: 1.728
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.72
ACD/KOC (pH 5.5): 485.48
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.72
ACD/KOC (pH 7.4): 485.48
Polar Surface Area: 149 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 87.7±3.0 dyne/cm
Molar Volume: 188.6±3.0 cm3

Click to predict properties on the Chemicalize site


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