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Home Page Flashcards 3-Bromonitrobenzene C6H4BrNO2 structure - Flashcards

3-Bromonitrobenzene C6H4BrNO2 structure – Flashcards

Flashcard maker : Stephanie Landry

C6H4BrNO2 structure
Molecular Formula C6H4BrNO2
Average mass 202.005 Da
Density 1.7±0.1 g/cm3
Boiling Point 265.0±0.0 °C at 760 mmHg
Flash Point 103.6±19.8 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 50.6±3.0 dyne/cm
Molar Volume 117.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      51-54 °C SynQuest
      55 °C TCI B0623
      51-54 °C Merck Millipore 3317, 820210
      54 °C Jean-Claude Bradley Open Melting Point Dataset 14489
      56 °C Jean-Claude Bradley Open Melting Point Dataset 26877
      51-54 °C Matrix Scientific
      51-54 °C Matrix Scientific 075914
      51-54 °C SynQuest 62368, 4654-9-Y0
      51-54 °C LabNetwork LN00174156

    • Experimental Boiling Point:

      256 °C / 760 mmHg Matrix Scientific
      256 °C / 760 mmHg Matrix Scientific 075914
      256 °C SynQuest 62368, 4654-9-Y0
      256 °C LabNetwork LN00174156

    • Experimental LogP:

      2.524 Vitas-M STK286023

    • Experimental Flash Point:

      113 °C SynQuest 62368, 4654-9-Y0
      113 °C LabNetwork LN00174156

    • Experimental Gravity:

      1.704 g/mL Matrix Scientific 075914
      1.704 g/mL SynQuest 4654-9-Y0
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      55 °C TCI
      55 °C TCI B0623
  • Miscellaneous

    • Appearance:

      White powder Novochemy
      [NC-30598]

    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30598]
      36/37/38 Novochemy
      [NC-30598]
      GHS07; GHS09 Novochemy
      [NC-30598]
      H332; H403 Novochemy
      [NC-30598]
      P309+P311; P211; P242 Novochemy
      [NC-30598]
      R52/53 Novochemy
      [NC-30598]
      TOXIC Matrix Scientific 075914
      Toxic/Harmful/Irritant/Light Sensitive SynQuest 4654-9-Y0, 62368
      Warning Novochemy
      [NC-30598]
      Xi Abblis Chemicals AB1009337
  • Gas Chromatography

    • Retention Index (Kovats):

      1396 (estimated with error: 89) NIST Spectra mainlib_229161, replib_286944, replib_70769, replib_195453

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

Density: 1.7±0.1 g/cm3
Boiling Point: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 103.6±19.8 °C
Index of Refraction: 1.606
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.67
ACD/KOC (pH 5.5): 610.26
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.67
ACD/KOC (pH 7.4): 610.26
Polar Surface Area: 46 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 117.5±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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