Home Page Flashcards p-Chlorocresol C7H7ClO structure - Flashcards

p-Chlorocresol C7H7ClO structure – Flashcards

Flashcard maker : Margaret Bruce

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Target Organs:
Drug Status:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

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67 °C Oxford University Chemical Safety Data (No longer updated) More details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235 °C Oxford University Chemical Safety Data (No longer updated) More details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118 °C Oxford University Chemical Safety Data (No longer updated) More details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white or pink crystals Oxford University Chemical Safety Data (No longer updated) More details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

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p-Chlorocresol C7H7ClO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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