ChemSpider 2D Image | {[2-(1H-Benzotriazol-1-yl)-2-phenyl-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) | C29H25F4N3O6P2

{[2-(1H-Benzotriazol-1-yl)-2-phenyl-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)

  • Molecular FormulaC29H25F4N3O6P2
  • Average mass649.466 Da
  • Monoisotopic mass649.115479 Da
  • ChemSpider ID394953

More details:






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

[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
{[2-(1H-Benzotriazol-1-yl)-2-phenyl-1,3-propandiyl]bis[4,1-phenylen(difluormethylen)]}bis(phosphonsäure) [German] [ACD/IUPAC Name]
{[2-(1H-Benzotriazol-1-yl)-2-phenyl-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) [ACD/IUPAC Name]
Acide {[2-(1H-benzotriazol-1-yl)-2-phényl-1,3-propanediyl]bis[4,1-phénylène(difluorométhylène)]}bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]]bis- [ACD/Index Name]
335
Aryldifluoromethyl-Phosphonic Acid Inhibitor 2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 832.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 457.0±37.1 °C
Index of Refraction: 1.635
Molar Refractivity: 153.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.09
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 428.3±7.0 cm3

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