4-Bromoisopropylbenzene C9H11Br structure – Flashcards

Flashcard maker : Marta Browning

C9H11Br structure
Molecular Formula C9H11Br
Average mass 199.088 Da
Density 1.3±0.1 g/cm3
Boiling Point 219.3±9.0 °C at 760 mmHg
Flash Point 87.3±13.1 °C
Molar Refractivity 48.1±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 155.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -22 °C TCI B2045
      -12 °C Alfa Aesar
      -12 °C Jean-Claude Bradley Open Melting Point Dataset 283
      -22 °C Jean-Claude Bradley Open Melting Point Dataset 14460
      -22.5 °C Jean-Claude Bradley Open Melting Point Dataset 26982
      -12 °C Alfa Aesar A13370
    • Experimental Boiling Point:

      219 °C Alfa Aesar
      95-96 ° / 12 mm (238.5584-239.9126 °C / 760 mmHg)
      Matrix Scientific
      219 °C Alfa Aesar A13370
      95-96 °C / 12 mm (238.5584-239.9126 °C / 760 mmHg)
      Matrix Scientific 004960
      103-104 °C LabNetwork LN00115399
    • Experimental Optical Rotation:

      1.536 Matrix Scientific 004960
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A13370
      94 °C LabNetwork LN00115399
    • Experimental Gravity:

      1.315 g/mL Alfa Aesar A13370
    • Experimental Refraction Index:

      1.536 Alfa Aesar A13370
      1.536 Matrix Scientific 004960
    • Experimental Solubility:

      Insoluble in water Alfa Aesar A13370
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -22 °C TCI
      -22 °C TCI B2045
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30105]
      colorless liquid Novochemy
      [NC-30105]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30105]
      36/37/38 Novochemy
      [NC-30105]
      36/38-51/53 Alfa Aesar A13370
      9 Alfa Aesar A13370
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13370
      GHS02; GHS07; GHS09 Novochemy
      [NC-30105]
      GHS07; GHS09 Biosynth W-105371
      H302; H411 Biosynth W-105371
      H304; H403 Novochemy
      [NC-30105]
      H315-H319-H411 Alfa Aesar A13370
      IRRITANT Matrix Scientific 004960
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30105]
      P273 Biosynth W-105371
      P280-P273-P305+P351+P338-P362-P321-P501a Alfa Aesar A13370
      R22 Novochemy
      [NC-30105]
      Warning Alfa Aesar A13370
      Warning Biosynth W-105371
      Warning Novochemy
      [NC-30105]
      WARNING: Irritates skin and eyes Alfa Aesar A13370
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 62) NIST Spectra mainlib_125075, replib_8871

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

Density: 1.3±0.1 g/cm3
Boiling Point: 219.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 87.3±13.1 °C
Index of Refraction: 1.530
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.10
ACD/KOC (pH 5.5): 2842.48
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.10
ACD/KOC (pH 7.4): 2842.48
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 155.7±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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