ChemSpider 2D Image | 3-Cyanomethyl-isothiazole | C5H4N2S

3-Cyanomethyl-isothiazole

  • Molecular FormulaC5H4N2S
  • Average mass124.164 Da
  • Monoisotopic mass124.009521 Da
  • ChemSpider ID22499240

More details:

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

1,2-Thiazol-3-ylacetonitril [German] [ACD/IUPAC Name]
1,2-Thiazol-3-ylacetonitrile [ACD/IUPAC Name]
1,2-Thiazol-3-ylacétonitrile [French] [ACD/IUPAC Name]
14217-70-0 [RN]
2-(1,2-thiazol-3-yl)acetonitrile
3-Cyanomethyl-isothiazole
3-Isothiazoleacetonitrile [ACD/Index Name]
(1,2-Thiazol-3-yl)acetonitrile
2-(Isothiazol-3-yl)acetonitrile
MFCD11110314

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

Density: 1.3±0.1 g/cm3
Boiling Point: 160.7±22.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 51.0±22.3 °C
Index of Refraction: 1.568
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.78
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.79
Polar Surface Area: 65 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 98.3±3.0 cm3

Click to predict properties on the Chemicalize site


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