Found 19 results

Search term: MF = 'C_{21}H_{13}BrN_{2}O_{2}S'
ChemSpider 2D Image | (2Z)-2-[5-(4-Bromophenyl)-4-methyl-1,3-oxathiol-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile | C21H13BrN2O2S

(2Z)-2-[5-(4-Bromophenyl)-4-methyl-1,3-oxathiol-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile

  • Molecular FormulaC21H13BrN2O2S
  • Average mass437.309 Da
  • Monoisotopic mass435.988098 Da
  • ChemSpider ID74144807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[5-(4-Bromophenyl)-4-methyl-1,3-oxathiol-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile [ACD/IUPAC Name]
(2Z)-2-[5-(4-Bromophényl)-4-méthyl-1,3-oxathiol-2-ylidène]-3-(1H-indol-3-yl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
(2Z)-2-[5-(4-Bromphenyl)-4-methyl-1,3-oxathiol-2-yliden]-3-(1H-indol-3-yl)-3-oxopropannitril [German] [ACD/IUPAC Name]
1H-Indole-3-propanenitrile, α-[5-(4-bromophenyl)-4-methyl-1,3-oxathiol-2-ylidene]-β-oxo-, (αZ)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.734
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3546.54
ACD/KOC (pH 5.5): 12093.30
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3546.54
ACD/KOC (pH 7.4): 12093.30
Polar Surface Area: 91 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 276.0±3.0 cm3

Click to predict properties on the Chemicalize site


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