ChemSpider 2D Image | 3-Isothiocyanatobenzenethiol | C7H5NS2

3-Isothiocyanatobenzenethiol

  • Molecular FormulaC7H5NS2
  • Average mass167.251 Da
  • Monoisotopic mass166.986343 Da
  • ChemSpider ID62883886

More details:

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

3-Isothiocyanatobenzenethiol [ACD/IUPAC Name]
3-Isothiocyanatobenzènethiol [French] [ACD/IUPAC Name]
3-Isothiocyanatobenzolthiol [German] [ACD/IUPAC Name]
Benzenethiol, 3-isothiocyanato- [ACD/Index Name]
93743-97-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 301.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 136.3±23.2 °C
Index of Refraction: 1.640
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 241.50
ACD/KOC (pH 5.5): 1580.16
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 9.34
ACD/KOC (pH 7.4): 61.13
Polar Surface Area: 83 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 138.6±7.0 cm3

Click to predict properties on the Chemicalize site


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