ChemSpider 2D Image | 4-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoic acid | C9H6N2O3S

4-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoic acid

  • Molecular FormulaC9H6N2O3S
  • Average mass222.221 Da
  • Monoisotopic mass222.009918 Da
  • ChemSpider ID19177281

More details:

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

4-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4,5-dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
1384429-10-0 [RN]
4-(5-mercapto-1,3,4-oxadiazol-2-yl)benzoic acid
4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acid
MFCD22196361

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

Density: 1.5±0.1 g/cm3
Boiling Point: 431.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.5±29.3 °C
Index of Refraction: 1.651
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 149.1±3.0 cm3

Click to predict properties on the Chemicalize site


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