ChemSpider 2D Image | 5-Iodo-3-[(1-propyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzoxazol-2(3H)-one | C13H13IN4O2

5-Iodo-3-[(1-propyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzoxazol-2(3H)-one

  • Molecular FormulaC13H13IN4O2
  • Average mass384.172 Da
  • Monoisotopic mass384.008301 Da
  • ChemSpider ID36141957

More details:

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

2(3H)-Benzoxazolone, 5-iodo-3-[(1-propyl-1H-1,2,4-triazol-5-yl)methyl]- [ACD/Index Name]
5-Iod-3-[(1-propyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Iodo-3-[(1-propyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
5-Iodo-3-[(1-propyl-1H-1,2,4-triazol-5-yl)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: 1.8±0.1 g/cm3
Boiling Point: 526.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 272.0±32.9 °C
Index of Refraction: 1.736
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.06
ACD/KOC (pH 5.5): 878.13
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.46
ACD/KOC (pH 7.4): 881.99
Polar Surface Area: 60 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 207.9±7.0 cm3

Click to predict properties on the Chemicalize site


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