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Home Page Flashcards 1-Fluoro-2,4-dinitrobenzene C6H3FN2O4 structure - Flashcards

1-Fluoro-2,4-dinitrobenzene C6H3FN2O4 structure – Flashcards

Flashcard maker : Josephine Mack

C6H3FN2O4 structure
Molecular Formula C6H3FN2O4
Average mass 186.097 Da
Density 1.6±0.1 g/cm3
Boiling Point 296.0±20.0 °C at 760 mmHg
Flash Point 132.8±21.8 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 59.1±3.0 dyne/cm
Molar Volume 117.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      27.5-30 °C SynQuest
      24-30 °C Alfa Aesar
      28-30 °C Manchester Organics A17811
      26-28 °C Oxford University Chemical Safety Data (No longer updated) More details
      27 °C Jean-Claude Bradley Open Melting Point Dataset 195, 15026
      25.8 °C Jean-Claude Bradley Open Melting Point Dataset 26758
      24-30 °C Alfa Aesar A11871
      27.5-30 °C SynQuest 9408, 4654-3-10
      28-30 °C Oakwood 002693
      28-30 °C LabNetwork LN00188567

    • Experimental Boiling Point:

      178 deg C / 25 mm (320.7938 °C / 760 mmHg)
      Manchester Organics A17811
      178 °C Oxford University Chemical Safety Data (No longer updated) More details
      296 °C Alfa Aesar A11871
      178 °C / 25 mmHg (320.7938 °C / 760 mmHg)
      SynQuest 9408, 4654-3-10
      178 °C / 25 mm (320.7938 °C / 760 mmHg)
      Oakwood 002693
      178 °C / 25 mm (320.7938 °C / 760 mmHg)
      LabNetwork LN00188567

    • Experimental Flash Point:

      24 °C TCI D0835
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A11871
      110 °C SynQuest 9408, 4654-3-10

    • Experimental Gravity:

      20 g/mL SynQuest 4654-3-10
      1.482 g/mL Alfa Aesar A11871
      1.482 g/mL SynQuest 4654-3-10
      1.482 g/mL Oakwood 002693
      1.482 g/mL Fluorochem
      1.482 g/l Fluorochem 002693

    • Experimental Refraction Index:

      1.569 Alfa Aesar A11871
      1.569 SynQuest 9408, 4654-3-10
  • Miscellaneous

    • Appearance:

      brown powder Novochemy
      [NC-29902]
      yellow crystals Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      20/21/36/37/39 Novochemy
      [NC-29902]
      23/24/25-38-41-43-68 Alfa Aesar A11871
      24-26-36/37/39-45 Alfa Aesar A11871
      36/37/38 Novochemy
      [NC-29902]
      4-9-20-26-27-36/37/39-45-60 Alfa Aesar A11871
      6.1 Alfa Aesar A11871
      DANGER: POISON, cancer risk, irritates skin, eyes, lungs Alfa Aesar A11871
      GHS07; GHS09 Novochemy
      [NC-29902]
      H332; H403 Novochemy
      [NC-29902]
      IRRITANT Matrix Scientific 090669
      P332+P313; P305+P351+P338 Novochemy
      [NC-29902]
      R22 Novochemy
      [NC-29902]
      R23/24/25,R36/37/38,R43,R48 SynQuest 4654-3-10, 9408
      S13,S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 4654-3-10, 9408
      Safety glasses, gloves, good ventilation. Handle as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Irritant/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 4654-3-10, 9408
      Warning Novochemy
      [NC-29902]
  • Gas Chromatography

    • Retention Index (Kovats):

      1446 (estimated with error: 89) NIST Spectra mainlib_233675, replib_8005, replib_22297, replib_290801

    • Retention Index (Normal Alkane):

      1369.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 – 200 0C at 3 deg/min; 200 0C for 2 min; 200 – 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 70348; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 296.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.8±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 162.38
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 162.38
Polar Surface Area: 92 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 117.3±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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