Product Name

  • Name

    3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile

  • EINECS
  • CAS No. 473921-12-9
  • Article Data3
  • CAS DataBase
  • Density 1.192 g/cm3
  • Solubility
  • Melting Point
  • Formula C17H18N4O2
  • Boiling Point 455.382 °C at 760 mmHg
  • Molecular Weight 310.356
  • Flash Point 229.207 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 473921-12-9 (3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile)
  • Hazard Symbols
  • Synonyms 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile;5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile;
  • PSA 94.86000
  • LogP 2.53586

3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile Specification

The 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile, with the CAS registry number 473921-12-9, has the systematic name of 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile. And the molecular formula of the chemical is C17H18N4O2.

The characteristics of 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile are as followings: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 87; (6)ACD/BCF (pH 7.4): 87; (7)ACD/KOC (pH 5.5): 851; (8)ACD/KOC (pH 7.4): 851; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 94.86 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 88.505 cm3; (15)Molar Volume: 260.343 cm3; (16)Polarizability: 35.086×10-24cm3; (17)Surface Tension: 46.307 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 229.207 °C; (20)Enthalpy of Vaporization: 75.357 kJ/mol; (21)Boiling Point: 455.382 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCCn2nc(CC)c(Oc1cc(C#N)cc(C#N)c1)c2CC
(2)InChI: InChI=1/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
(3)InChIKey: MCPUZZJBAHRIPO-UHFFFAOYAF

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