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Home Page Flashcards 4-bromonitrobenzene C6H4BrNO2 structure - Flashcards

4-bromonitrobenzene C6H4BrNO2 structure – Flashcards

Flashcard maker : Ruth Blanco

C6H4BrNO2 structure
Molecular Formula C6H4BrNO2
Average mass 202.005 Da
Density 1.7±0.1 g/cm3
Boiling Point 252.6±13.0 °C at 760 mmHg
Flash Point 106.6±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:

      124-126 °C SynQuest
      127 °C TCI B0624
      124-127 °C Alfa Aesar
      124-126 °C Manchester Organics H19238
      123-126 °C Merck Millipore 3318, 820211
      126 °C Jean-Claude Bradley Open Melting Point Dataset 282, 14490
      127 °C Jean-Claude Bradley Open Melting Point Dataset 26981
      124-127 °C Matrix Scientific
      124-127 °C Alfa Aesar A17705
      124-127 °C Matrix Scientific 075021
      124-126 °C SynQuest 60050, 4654-9-X4
      124-126 °C Oakwood 078591
      124 °C Biosynth J-504452
      124-126 °C LabNetwork LN00174839

    • Experimental Boiling Point:

      254-256 °C Alfa Aesar
      254-256 °C Alfa Aesar A17705
      255-256 °C SynQuest 60050, 4654-9-X4
      255-256 °C Oakwood 078591
      252.6 °C Biosynth J-504452
      255-256 °C LabNetwork LN00174839

    • Experimental LogP:

      2.55 Vitas-M STK291012

    • Experimental Flash Point:

      254-256 °C LabNetwork LN00174839

    • Experimental Gravity:

      1.948 g/mL Alfa Aesar A17705
      1.948 g/mL SynQuest 4654-9-X4
      106.6 g/mL Biosynth J-504452
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      124-126 °C J&K Scientific 159375
      127 °C TCI
      127 °C TCI B0624
  • Miscellaneous

    • Appearance:

      Yellow powder Novochemy
      [NC-29998]

    • Safety:

      20/21/22 Novochemy
      [NC-29998]
      20/21/22-33-36/37/38 Alfa Aesar A17705
      20/21/36/37/39 Novochemy
      [NC-29998]
      6.1 Alfa Aesar A17705
      9-26-36/37 Alfa Aesar A17705
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A17705
      GHS07; GHS09 Novochemy
      [NC-29998]
      H304; H403 Novochemy
      [NC-29998]
      H373-H302-H312-H332-H315-H319-H335 Alfa Aesar A17705
      P260-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A17705
      P309+P311; P211; P242 Novochemy
      [NC-29998]
      R22 Novochemy
      [NC-29998]
      TOXIC Matrix Scientific 075021
      Toxic/Harmful/Irritant/Light Sensitive SynQuest 4654-9-X4, 60050
      Warning Alfa Aesar A17705
      Warning Novochemy
      [NC-29998]
      Xn Abblis Chemicals AB1003083
  • Gas Chromatography

    • Retention Index (Kovats):

      1396 (estimated with error: 89) NIST Spectra mainlib_229160, replib_70380

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

Density: 1.7±0.1 g/cm3
Boiling Point: 252.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.6±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: 2.55
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.16
ACD/KOC (pH 5.5): 614.16
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.16
ACD/KOC (pH 7.4): 614.16
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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