2-Nitrobiphenyl C12H9NO2 structure – Flashcards

Flashcard maker : Patricia Smith

C12H9NO2 structure
Molecular Formula C12H9NO2
Average mass 199.205 Da
Density 1.2±0.1 g/cm3
Boiling Point 325.0±11.0 °C at 760 mmHg
Flash Point 151.2±12.1 °C
Molar Refractivity 57.4±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 166.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      37 °C Jean-Claude Bradley Open Melting Point Dataset 14472
      37.2 °C Jean-Claude Bradley Open Melting Point Dataset 26850
      36 °C LabNetwork LN00198405
    • Experimental Boiling Point:

      138-140 °C / 5 mm (329.2262-332.0726 °C / 760 mmHg)
      LabNetwork LN00198405
    • Experimental Flash Point:

      36 °C TCI N0194
  • Miscellaneous
    • Safety:

      GHS07; GHS08 Biosynth W-104071
      H302; H312; H332; H351 Biosynth W-104071
      Irritant SynQuest 4654-1-86
      P280 Biosynth W-104071
      Warning Biosynth W-104071
  • Gas Chromatography
    • Retention Index (Kovats):

      1763 (estimated with error: 83) NIST Spectra mainlib_232563, replib_125465
      1670 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 86000; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1698 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 86000; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1691.22 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 86000; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1696.33 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 86000; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
    • Retention Index (Lee):

      285.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 86000; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      290.25 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 86000; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 285 C; CAS no: 86000; Active phase: SE-52; Data type: Lee RI; Authors: Boenke, A.; Ballschmiter, K., Fused quinones as retention index marker in high resolution gas chromatography with electron-capture detection (HRGC/ECD) of oxidized aromatic compounds, Fresenius J. Anal. Chem., 327, 1987, 44-45.) NIST Spectra nist ri
      284.73 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 300 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      287.61 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      288.54 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      288.56 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      288.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1686 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 86000; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1689.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 305 C; CAS no: 86000; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robbat, A., Jr.; Corso, N.P.; Doherty, P.J.; Wolf, M.H., Gas chromatographic chemiluminescent detection and evaluation of predictive models for identifying nitrated polycyclic aromatic hydrocarbons in a diesel fuel particulate extract, Anal. Chem., 58, 1986, 2078-2084.) NIST Spectra nist ri
    • Retention Index (Linear):

      1669 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 320 C; CAS no: 86000; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 140 C; End T: 320 C; CAS no: 86000; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1700 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 86000; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 151.2±12.1 °C
Index of Refraction: 1.605
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.98
ACD/KOC (pH 5.5): 2467.53
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.98
ACD/KOC (pH 7.4): 2467.53
Polar Surface Area: 46 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 166.6±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New