3,4-Dichlorobenzaldehyde C7H4Cl2O structure – Flashcards

Flashcard maker : Roy Johnson

C7H4Cl2O structure
Molecular Formula C7H4Cl2O
Average mass 175.012 Da
Density 1.4±0.1 g/cm3
Boiling Point 248.8±20.0 °C at 760 mmHg
Flash Point 102.0±22.3 °C
Molar Refractivity 42.8±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 45.2±3.0 dyne/cm
Molar Volume 125.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      43 °C TCI D0332
      41-44 °C Alfa Aesar
      44 °C Jean-Claude Bradley Open Melting Point Dataset 14231, 26851
      43 °C Jean-Claude Bradley Open Melting Point Dataset 3281
      41-44 °C Matrix Scientific
      41-44 °C Alfa Aesar B24706
      41-44 °C Matrix Scientific 075787
      39-42 °C SynQuest 74011, 2615-5-05
      43 °C LabNetwork LN00173952
    • Experimental Boiling Point:

      247-248 °C Alfa Aesar
      247-248 °C Matrix Scientific
      247-248 °C Alfa Aesar B24706
      247-248 °C Matrix Scientific 075787
      247-248 °C SynQuest 74011, 2615-5-05
      247-248 °C LabNetwork LN00173952
    • Experimental Flash Point:

      135 °C Alfa Aesar
      135 °C Alfa Aesar
      135 °F (57.2222 °C)
      Alfa Aesar B24706
      110 °C SynQuest 74011, 2615-5-05
      230 °C LabNetwork LN00173952
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      43 °C TCI
      43 °C TCI D0332
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29922]
    • Safety:

      20/21/22 Novochemy
      [NC-29922]
      20/21/36/37/39 Novochemy
      [NC-29922]
      26-36/37/39-45 Alfa Aesar B24706
      34 Alfa Aesar B24706
      8 Alfa Aesar B24706
      Danger Alfa Aesar B24706
      Danger Biosynth W-104949
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24706
      GHS05 Biosynth W-104949
      GHS07; GHS09 Novochemy
      [NC-29922]
      H314 Alfa Aesar B24706
      H314 Biosynth W-104949
      H332; H403 Novochemy
      [NC-29922]
      IRRITANT Matrix Scientific 075787
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24706
      P280; P305+P351+P338; P310 Biosynth W-104949
      P309+P311; P211; P242 Novochemy
      [NC-29922]
      R52/53 Novochemy
      [NC-29922]
      Warning Novochemy
      [NC-29922]
  • Gas Chromatography
    • Retention Index (Kovats):

      1342 (estimated with error: 89) NIST Spectra mainlib_291085, replib_228528

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

Density: 1.4±0.1 g/cm3
Boiling Point: 248.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 102.0±22.3 °C
Index of Refraction: 1.601
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.17
ACD/KOC (pH 5.5): 781.00
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.17
ACD/KOC (pH 7.4): 781.00
Polar Surface Area: 17 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 125.0±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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