Found 1 result

Search term: XVWJNCXBTLEMBD-GFCCVEGCSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-(4-Bromophenyl)(1-piperazinyl)acetonitrile | C12H14BrN3

(2S)-(4-Bromophenyl)(1-piperazinyl)acetonitrile

  • Molecular FormulaC12H14BrN3
  • Average mass280.164 Da
  • Monoisotopic mass279.037109 Da
  • ChemSpider ID113058907

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-(4-Bromophenyl)(1-piperazinyl)acetonitrile [ACD/IUPAC Name]
(2S)-(4-Bromophényl)(1-pipérazinyl)acétonitrile [French] [ACD/IUPAC Name]
(2S)-(4-Bromphenyl)(1-piperazinyl)acetonitril [German] [ACD/IUPAC Name]
1-Piperazineacetonitrile, α-(4-bromophenyl)-, (αS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 384.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±27.9 °C
Index of Refraction: 1.587
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.67
Polar Surface Area: 39 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 198.7±3.0 cm3

Click to predict properties on the Chemicalize site


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