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Ethanone,1-[4-(1H-pyrrol-1-yl)phenyl]-

  • Name Ethanone,1-[4-(1H-pyrrol-1-yl)phenyl]-
  • EINECSN/A
  • CAS No. 22106-37-2
  • Density1.05 g/cm3
  • PSA22.00000
  • LogP2.67990
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC12H11NO
  • Boiling Point320.8 °C at 760 mmHg
  • Molecular Weight185.225
  • Flash Point147.8 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 22106-37-2 (1-(4-PYRROL-1-YL-PHENYL)-ETHANONE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data26

Ethanone,1-[4-(1H-pyrrol-1-yl)phenyl]- Specification

The Ethanone,1-[4-(1H-pyrrol-1-yl)phenyl]-, with the CAS registry number 22106-37-2, is also known as N-(4-Acetylphenyl)pyrrole. This chemical's molecular formula is C12H11NO and molecular weight is 185.22. What's more, its systematic name is 1-[4-(1H-pyrrol-1-yl)phenyl]ethanone.

Physical properties of Ethanone,1-[4-(1H-pyrrol-1-yl)phenyl]- are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.01; (6)ACD/BCF (pH 7.4): 49.01; (7)ACD/KOC (pH 5.5): 564.29; (8)ACD/KOC (pH 7.4): 564.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 57.37 cm3; (15)Molar Volume: 175.9 cm3; (16)Polarizability: 22.74×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 147.8 °C; (20)Enthalpy of Vaporization: 56.25 kJ/mol; (21)Boiling Point: 320.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000311 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)n2cccc2)C
(2)InChI: InChI=1S/C12H11NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h2-9H,1H3
(3)InChIKey: DXDGPUOOPJCGOL-UHFFFAOYSA-N

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