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Home> Encyclopedia > Hot Product Listed 2   > 2-Piperazineethanol,4-(phenylmethyl)-, (2S)-
1189-87-3 structure

2-Piperazineethanol,4-(phenylmethyl)-, (2S)-

Iupac Name:2-[ethyl(fluoro)phosphoryl]oxypropane
CAS No.:1189-87-3
Molecular Weight:154.119744
Molecular Formula:C8H9NO2 (isomer)
Properties
Density
1.058
Boiling Point
357 °C at 760 mmHg
Vapour
1.97mmHg at 25°C
Refractive Index
1.377
Flash Point
231.7 °C at 760 mmHg
HS Code
2931900090
Safety and Handling
Specification

The (S)-4-(Phenylmethyl)-2-piperazineethanol with cas registry number of 477220-33-0, has the systematic name of 2-[(2S)-4-benzylpiperazin-2-yl]ethanol. And its IUPAC name is 2-[(2R)-4-benzylpiperazin-2-yl]ethanol. Besides this, it is also called 2-piperazineethanol, 4-(phenylmethyl)-, (2S)-.

Physical properties about this chemical are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4.25; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 35.5 Å2; (11)Index of Refraction: 1.544; (12)Molar Refractivity: 65.38 cm3; (13)Molar Volume: 206.9 cm3; (14)Polarizability: 25.92×10-24cm3; (15)Surface Tension: 41.1 dyne/cm; (16)Enthalpy of Vaporization: 64.7 kJ/mol; (17)Vapour Pressure: 5.04E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: OCC[C@H]2CN(Cc1ccccc1)CCN2
(2)InChI: InChI=1/C13H20N2O/c16-9-6-13-11-15(8-7-14-13)10-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/t13-/m0/s1
(3)InChIKey: YIYKZUCYKKNQFH-ZDUSSCGKBC
(4)Std. InChI: InChI=1S/C13H20N2O/c16-9-6-13-11-15(8-7-14-13)10-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/t13-/m0/s1
(5)Std. InChIKey: YIYKZUCYKKNQFH-ZDUSSCGKSA-N

Computational chemical data
  • Molecular Weight:154.119744g/mol
  • Molecular Formula:C8H9NO2
  • Exact Mass:154.055894
  • Monoisotopic Mass:154.055894
  • Complexity:124
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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