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Home Page Flashcards 2,4,6-Tribromoaniline C6H4Br3N structure - Flashcards

2,4,6-Tribromoaniline C6H4Br3N structure – Flashcards

Flashcard maker : Christine Brunetti

C6H4Br3N structure
Molecular Formula C6H4Br3N
Average mass 329.815 Da
Density 2.4±0.1 g/cm3
Boiling Point 300.0±0.0 °C at 760 mmHg
Flash Point 132.9±25.9 °C
Molar Refractivity 53.6±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 56.5±3.0 dyne/cm
Molar Volume 140.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      118-122 °C SynQuest
      120 °C TCI T1088, T0345
      118-122 °C Alfa Aesar
      120-122 °C Oxford University Chemical Safety Data (No longer updated) More details
      118-121 °C Merck Millipore 3098, 822164
      120 °C Jean-Claude Bradley Open Melting Point Dataset 1362
      121 °C Jean-Claude Bradley Open Melting Point Dataset 15156
      122 °C Jean-Claude Bradley Open Melting Point Dataset 26789
      118-122 °C Alfa Aesar A12453
      118-122 °C SynQuest 62373, 3630-9-X5
      119-121 °C Oakwood 008855
      118-122 °C LabNetwork LN00195993

    • Experimental Boiling Point:

      300 °C Alfa Aesar
      300 °C Oxford University Chemical Safety Data (No longer updated) More details
      300 °C Alfa Aesar A12453
      300 °C SynQuest 62373, 3630-9-X5
      300 °C Oakwood 008855
      300 °C LabNetwork LN00195993

    • Experimental Gravity:

      2.35 g/mL Alfa Aesar A12453
      2.35 g/mL SynQuest 3630-9-X5
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      120 °C TCI
      120 °C TCI T1088, T0345
  • Miscellaneous

    • Appearance:

      white to light tan powder Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with acids, strong oxidizing agents, acid anhydrides, acid chlorides,chloroformates. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-MUS LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      20/21/22-36/37/38 Alfa Aesar A12453
      26-36/37 Alfa Aesar A12453
      Danger Biosynth W-108111
      GHS05; GHS06; GHS08 Biosynth W-108111
      H301; H311; H315; H318; H331; H373 Biosynth W-108111
      H302-H312-H332-H315-H319-H335 Alfa Aesar A12453
      IRRITANT Matrix Scientific 097469
      P261; P280; P301+P310; P305+P351+P338; P311 Biosynth W-108111
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12453
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Irritant/Corrosive/Light Sensitive/Keep Cold SynQuest 3630-9-X5, 62373
      Warning Alfa Aesar A12453
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12453
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A12453
  • Gas Chromatography

    • Retention Index (Kovats):

      1951 (estimated with error: 89) NIST Spectra mainlib_233454, replib_32486, replib_217192

    • Retention Index (Normal Alkane):

      1635 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 147820; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 2.4±0.1 g/cm3
Boiling Point: 300.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 132.9±25.9 °C
Index of Refraction: 1.689
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.40
ACD/KOC (pH 5.5): 2769.68
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.40
ACD/KOC (pH 7.4): 2769.68
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 140.3±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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