4-Chlorotoluene CAS#: 106-43-4; ChemWhat Code: 31870
Identification
| Product Name | 4-Chlorotoluene |
| IUPAC Name | 1-chloro-4-methylbenzene |
| Molecular Structure | |
| CAS Registry Number | 106-43-4 |
| EINECS Number | 203-397-0 |
| MDL Number | MFCD00000631 |
| Beilstein Registry Number | No data avaolable |
| Synonyms | para-chlorotoluene, 4-chlorotoluene, 4-methylchlorobenzene;4-Chlorotoluene CAS#: 106-43-4 |
| Molecular Formula | CH3C6H4Cl |
| Molecular Weight | 126.58 |
| InChI | InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 |
| InChI Key | NPDACUSDTOMAMK-UHFFFAOYSA-N |
| Canonical SMILES | Cc1ccc(cc1)Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110818545 | Method for preparing substituted aryl ketone by ketone arylation (by machine translation) | 2020 |
| CN111285749 | Improved method for preparing biphenyl derivatives through continuous flow of microchannel (by machine translation) | 2020 |
| US2013/303798 | PROCESS FOR SYNTHESIZING PHENYLACETIC ACID BY CARBONYLATION OF TOLUENE | 2013 |
| WO2015/82592 | METHOD FOR PREPARING AMINOARYLBORANE COMPOUNDS OR DERIVATIVES THEREOF | 2015 |
| JP2015/526392 | Substd. photoisomerization arom. compd. method (by machine translation) | 2015 |
Physical Data
| Appearance | Colorless oily liquid |
| Solubility | 0.040g/l |
| Flash Point | 121 °F |
| Refractive index | n20/D 1.52(lit.) |
| Melting Point, °C |
| 7.5 |
| 7.4 |
| 7.2 |
| 6.86 |
| 7 |
| 7.8 |
| 6.85 |
| 6.2 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 130-140 | 9.0009 |
| 130-140 | 9.75098 |
| 161.9 | |
| 150 – 155 | |
| 58 – 62 | 18 |
| 161.7 – 161.8 | 699 |
| 160 | 756 |
| 44 | 10 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.525 | 589 | 25 |
| 1.4971 | 589 | 20 |
| 1.5213 | 589 | 20 |
| 1.5187 | 589 | 21 |
| 1.5309 – 1.5007 | 589 | 0-60 |
| 1.5209 – 1.4936 | 589 | 20-80 |
| 1.5317 | 486.1 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 1.04461 | 44.99 |
| 1.05448 | 34.99 |
| 1.06432 | 24.99 |
| 1.04419 | 44.99 |
| 1.05034 | 39.99 |
| 1.06054 | 30 |
| 1.06514 | 25 |
| 0.9236 | 162.3 |
| Description (Adsorption (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Adsorption | support + Cs-CPM / PFMS-4 | |
| Adsorption | support + Cs-CPM | |
| Adsorption | support + PFMS-4 | |
| Further physical properties of the adsorbed molecule | 150 | BaSO4 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| Dipole moment of the complex | 4-Cyano-1-(2-ethyl-hexyl)-pyridinium; iodide | |
| UV/VIS spectrum of the complex | 4-Cyano-1-(2-ethyl-hexyl)-pyridinium; iodide | |
| Further physical properties of the complex | acetonitrile | 2,4,6-triphenylpyrylium tetrafluoroborate |
| NMR spectrum of the complex | ZSM-5 | |
| Further physical properties of the complex | 2,4,6-trinitrochlorobenzene | |
| Association with compound | phenol | |
| Association with compound | benzyl alcohol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 13C | chloroform-d1 | 101 | |
| Spectrum | 1H | chloroform-d1 | 19.84 | 400 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 | |
| DEPT (Distorsionless Enhancement by Polarisation Transfer), Spectrum | 13C | chloroform-d1 | 101 | |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Spectrum | ||
| Bands,Spectrum | ||
| Bands | neat liquid | |
| Bands | various solvent(s) | |
| Spectrum | 17000 – 16000 cm**(-1) | |
| IR | ||
| Bands |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum | |
| high resolution mass spectrometry (HRMS), electron impact (EI), spectrum | |
| HRMS (High resolution mass spectrometry), GCMS (Gas chromatography mass spectrometry), EI (Electron impact), Spectrum | |
| time-of-flight mass spectra (TOFMS) | |
| spectrum, chemical ionization (CI) | |
| spectrum | collisional activation, IKE(S) (ion kinetic energy (spectrum)) |
| fragmentation pattern, chemical ionization (CI) | collisional activation |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| methanol | 264 | 440 | ||
| cyclohexane | 270 | 425 | ||
| Spectrum | cyclohexane | Remark: T: 4.0 K | ||
| Absorption maxima | CH2Cl2 | Ratio of solvents: 66percent | 707.8, 469.3, 448, 303 | |
| Absorption maxima | methanol | Ratio of solvents: 0.1N | 224, 220 | 10471, 12023 |
| Spectrum | 276, 268, 263, 255 | 447, 457.1, 324, 209 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With carbon monoxide; water; sodium acetate; (dipp)2Pd(O) In N,N-dimethyl-formamide at 150℃; under 3620.04 Torr; for 20h; | 79% |
| With sodium; benzene Behandeln des Reaktionsgemisches mit Kohlendioxid; | |
| With cyclohexane; sodium Behandeln des Reaktionsgemisches mit Kohlendioxid; | |
| With sodium; Petroleum ether Behandeln des Reaktionsgemisches mit Kohlendioxid; | |
| beim Leiten ueber auf Bimsstein aufgebrachte erhitzte Metall-Katalysatoren; |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H226 (47.27%): Flammable liquid and vapor [Warning Flammable liquids] H317 (39.09%): May cause an allergic skin reaction [Warning Sensitization, Skin] H331 (18.18%): Toxic if inhaled [Danger Acute toxicity, inhalation] H332 (81.82%): Harmful if inhaled [Warning Acute toxicity, inhalation] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P261, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P312, P304+P340, P311, P312, P321, P333+P313, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 3; Packaging Group: III; UN Number: 2238 |
| Under the room temperature and away from light | |
| HS Code | 293379 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 4-Chlorotoluene CAS#: 106-43-4 Rk. mit MgCl2 und Kalium in THF als Grignard ist eine neue Methode zur Herstellung von hochaktivem Mg ; Einsatz von anderen Loesungsmitteln und Mg-Salzen |
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