ChemSpider 2D Image | 3-({[4-(4-Pyridinyl)-2-pyrimidinyl]sulfanyl}methyl)benzoic acid | C17H13N3O2S

3-({[4-(4-Pyridinyl)-2-pyrimidinyl]sulfanyl}methyl)benzoic acid

  • Molecular FormulaC17H13N3O2S
  • Average mass323.369 Da
  • Monoisotopic mass323.072845 Da
  • ChemSpider ID24741139

More details:

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

3-({[4-(4-Pyridinyl)-2-pyrimidinyl]sulfanyl}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({[4-(4-Pyridinyl)-2-pyrimidinyl]sulfanyl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 3-({[4-(4-pyridinyl)-2-pyrimidinyl]sulfanyl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[4-(4-pyridinyl)-2-pyrimidinyl]thio]methyl]- [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: 584.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.1±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 6.34
ACD/KOC (pH 5.5): 51.59
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 101 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 82.0±5.0 dyne/cm
Molar Volume: 229.0±5.0 cm3

Click to predict properties on the Chemicalize site


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