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1-(3-Nitrophenyl)piperazine

  • Name 1-(3-Nitrophenyl)piperazine
  • EINECSN/A
  • CAS No. 54054-85-2
  • Density1.222 g/cm3
  • PSA61.09000
  • LogP1.92140
  • SolubilityN/A
  • Melting Point222-228 °C (decomp)
  • FormulaC10H13N3O2
  • Boiling Point377.468 °C at 760 mmHg
  • Molecular Weight207.232
  • Flash Point182.087 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 54054-85-2 (1-(3-Nitrophenyl)piperazine)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data19

1-(3-Nitrophenyl)piperazine Specification

The 1-(3-Nitrophenyl)piperazine, with the CAS registry number 54054-85-2, is also known as N-(3-Nitrophenyl)piperazine. This chemical's molecular formula is C10H13N3O2 and molecular weight is 207.23. What's more, its systematic name is 1-(3-Nitrophenyl)piperazine. This chemical is used as a pharmaceutical intermediates.

Physical properties of 1-(3-Nitrophenyl)piperazine are: (1)ACD/LogP: 1.205; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.52; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 8.64; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.09 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 56.351 cm3; (15)Molar Volume: 169.576 cm3; (16)Polarizability: 22.339×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.222 g/cm3; (19)Flash Point: 182.087 °C; (20)Enthalpy of Vaporization: 62.524 kJ/mol; (21)Boiling Point: 377.468 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(ccc1)N2CCNCC2
(2)Std. InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
(3)Std. InChIKey: LHHZRIYUOZPKSG-UHFFFAOYSA-N 

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