ChemSpider 2D Image | Butyl 3-oxo-1,2-benzothiazole-2(3H)-carboxylate | C12H13NO3S

Butyl 3-oxo-1,2-benzothiazole-2(3H)-carboxylate

  • Molecular FormulaC12H13NO3S
  • Average mass251.301 Da
  • Monoisotopic mass251.061615 Da
  • ChemSpider ID30657255

More details:

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

1,2-Benzisothiazole-2(3H)-carboxylic acid, 3-oxo-, butyl ester [ACD/Index Name]
3-Oxo-1,2-benzothiazole-2(3H)-carboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 3-oxo-1,2-benzothiazole-2(3H)-carboxylate [ACD/IUPAC Name]
Butyl-3-oxo-1,2-benzothiazol-2(3H)-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.2±23.2 °C
Index of Refraction: 1.600
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.72
ACD/KOC (pH 5.5): 502.84
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.72
ACD/KOC (pH 7.4): 502.84
Polar Surface Area: 72 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 192.7±3.0 cm3

Click to predict properties on the Chemicalize site


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