p-Chlorocresol C7H7ClO structure – Flashcards

Flashcard maker : Margaret Bruce

C7H7ClO structure
Molecular Formula C7H7ClO
Average mass 142.583 Da
Density 1.2±0.1 g/cm3
Boiling Point 235.0±0.0 °C at 760 mmHg
Flash Point 93.4±21.8 °C
Molar Refractivity 37.9±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 42.2±3.0 dyne/cm
Molar Volume 116.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65 °C TCI C0628
      66 °C TCI C0150
      64-68 °C Alfa Aesar
      67 °C Oxford University Chemical Safety Data (No longer updated) More details
      64-67 °C Merck Millipore 1347, 802295
      67 °C Jean-Claude Bradley Open Melting Point Dataset 13854, 15448, 26749
      66 °C Jean-Claude Bradley Open Melting Point Dataset 4912
      64-68 °C Alfa Aesar A17823
      63-65 °C SynQuest 2701-5-00
      64 °C Biosynth Q-200454
      63-65 °C LabNetwork LN00221861
    • Experimental Boiling Point:

      234-236 °C Alfa Aesar
      235 °C Oxford University Chemical Safety Data (No longer updated) More details
      234-236 °C Alfa Aesar A17823
      235 °C SynQuest 2701-5-00
      235 °C LabNetwork LN00221861
    • Experimental Flash Point:

      118 °C Alfa Aesar
      118 °C Oxford University Chemical Safety Data (No longer updated) More details
      118 °C Alfa Aesar
      118 °C Biosynth Q-200454
      118 °F (47.7778 °C)
      Alfa Aesar A17823
      118 °C SynQuest 2701-5-00
      118 °C LabNetwork LN00221861
    • Experimental Gravity:

      1.37 g/mL Alfa Aesar A17823
      1.37 g/mL SynQuest 2701-5-00
      118 g/mL Biosynth Q-200454
    • Experimental Solubility:

      -1.57 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      DMSO:30mg/mL MedChem Express http://www.medchemexpress.com/Citalopram-hydrobromide.html, HY-B1284
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      65 °C TCI C0628
      66 °C TCI
      66 °C TCI C0150
  • Miscellaneous
    • Appearance:

      white or pink crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with brass, oxidizing agents, copper, copper alloys. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, SCN-RAT LD50 400 mg kg-1, ORL-MUS LD50 750 mg kg-1, IVN-MUS LD50 70 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-41-43-50 Alfa Aesar A17823
      26-36/37/39-61 Alfa Aesar A17823
      6.1 Alfa Aesar A17823
      Danger Alfa Aesar A17823
      Danger Biosynth Q-200454
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A17823
      GHS05; GHS07; GHS09 Biosynth Q-200454
      H302; H312; H317; H318; H400 Biosynth Q-200454
      H318-H400-H302-H312-H317 Alfa Aesar A17823
      Harmful/Corrosive/Store under Argon SynQuest 2701-5-00
      P261-P280-P305+P351+P338-P310-P301+P312-P501a Alfa Aesar A17823
      P273; P280; P305+P351+P338 Biosynth Q-200454
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A17823
      Xn,N Abblis Chemicals AB1005448
    • Target Organs:

      Ryanodine receptor activator TargetMol T0774
    • Drug Status:

      NF, INN Microsource
      [01500178]
      USAN, NF, INN Microsource
      [01500178]
    • Compound Source:

      synthetic Microsource
      [01500178]
    • Bio Activity:

      4-Chloro-3-methylphenol is a medicine antiseptic. MedChem Express http://www.medchemexpress.com/Citalopram-hydrobromide.html, HY-B1284
      Others MedChem Express HY-B1284
      Others TargetMol T0774
      Ryanodine receptor TargetMol T0774
  • Gas Chromatography
    • Retention Index (Kovats):

      1194 (estimated with error: 89) NIST Spectra mainlib_249959, replib_288968, replib_291016, replib_192849, replib_227852
      1283 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 59507; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
    • Retention Index (Lee):

      218.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 59507; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      220.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 59507; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1283 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 59507; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1258 (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: 59507; 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
      1288 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 59507; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 59507; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1297 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 59507; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri
      1298.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 59507; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1294 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 59507; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1260.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 59507; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1277 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 59507; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1280 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; Start time: 0 min; CAS no: 59507; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1297.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 59507; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1291 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 59507; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2508.93 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 59507; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2509.04 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 59507; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2517.86 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 59507; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2522.35 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 59507; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 235.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 93.4±21.8 °C
Index of Refraction: 1.566
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.82
ACD/KOC (pH 5.5): 828.56
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.33
ACD/KOC (pH 7.4): 823.77
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 116.1±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New