ChemSpider 2D Image | {3-[(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]phenyl}boronic acid | C14H9BClN3O2

{3-[(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]phenyl}boronic acid

  • Molecular FormulaC14H9BClN3O2
  • Average mass297.504 Da
  • Monoisotopic mass297.047638 Da
  • ChemSpider ID82996281

More details:

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

{3-[(4-Chlor-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethinyl]phenyl}borsäure [German] [ACD/IUPAC Name]
{3-[(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]phenyl}boronic acid [ACD/IUPAC Name]
Acide {3-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)éthynyl]phényl}boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-[2-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]phenyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 618.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.732
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.20
ACD/KOC (pH 5.5): 743.45
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 53.23
ACD/KOC (pH 7.4): 548.09
Polar Surface Area: 82 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 90.7±5.0 dyne/cm
Molar Volume: 193.0±5.0 cm3

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