IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameTrichloroethyleneIUPAC Name1,1,2-trichloroethene Molecular StructureCAS Registry Number 79-01-6EINECS Number201-167-4MDL NumberMFCD00000838SynonymsTRICHLOROETHYLENETrichloroethene79-01-61,1,2-TrichloroetheneEthylene trichlorideDensinfluatGermalgeneNarkosoidWestrosol1,1,2-TrichloroethyleneAcetylene trichloride1,1-Dichloro-2-chloroethyleneTrichlorathaneTricloretene HSDB 133Trichlooretheen Trichloraethen densi nfluattrichloraethylenum pro narcosiEPA Pesticide Chemical Code 081202UNII-290YE8AR51Tricloroetileno BRN 1736782Trichloorethyleen, tri Trichloraethylen, tri Trichlorethylene, tri Trichloroethylenum Trichloroethylene (without epichlorohydrin)RCRA waste no. U228Trichloroethylene TRICHLOROETHYLENE (13C2)Trichloroethylene Trichloroethylene (with epichlorohydrin)NCGC00091202-01123919-09-5MFCD00000838trichloro ethylene.beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-methyl-4-O-(2-methylpentyl)-CAS-79-01-6Trichloroethene 100 microg/mL in MethanolTrichloroethene 1000 microg/mL in MethanolTrichloroethylene, ACS reagent, >=99.5%trichloroaethylenumTrichlorethylene triCaswell No 876Trichloroethene, 9CITCL (CHRIS Code)SCHEMBL5754Trichloroethylene, >=99%Eteno, 1,1,2-tricloro-Pesticide Code: 081202TRICHLOROETHYLENE 1,1,2-tris(chloranyl)etheneTRICHLOROETHYLENE CHEMBL279816TRICHLOROETHYLENE Trichloroethylene, p.a., 98%Trichloroethylene, LR, >=99%trichloroethylene; trichloroetheneN01AB05TRICHLOROETHYLENE Trichloroethylene, Electronic GradeTrichloroethylene Reagent Grade ACSTrichloroethylene 1,2,2-Trichloro-1,2,2-trifluoroethaneTrichloroethylene, Spectrophotometric GradeTrichloroethylene (without epi_chloro_hydrin)EN300-19443C06790Trichloroethylene, SAJ first grade, >=98.0%Trichloroethylene, JIS special grade, >=99.5%Trichloroethylene, puriss. p.a., >=99.5% (GC)BRD-K46435528-001-01-0Trichloroethylene, spectrophotometric grade, >=99.5%Trichloroethylene, anhydrous, contains 40 ppm diisopropylamine as stabilizer, >=99%Trichloroethylene, Pharmaceutical Secondary Standard; Certified Reference MaterialTrichloroethylene, reagent grade, >=99.0%, contains ~1% 1,2-epoxybutane as inhibitorResidual Solvent - Trichloroethylene, Pharmaceutical Secondary Standard; Molecular FormulaC2HCl3Molecular Weight131.38InChIInChI=1S/C2HCl3/c3-1-2(4)5/h1HInChI KeyXSTXAVWGXDQKEL-UHFFFAOYSA-NCanonical SMILESC(=C(Cl)Cl)Cl
Patent InformationPatent IDTitlePublication DateWO2022/95625NEW INDUSTRIAL PROCESS FOR MANUFACTURING OF PERFLUORO (METHYL VINYL ETHER) (PFMVE) AND OF 2-FLUORO-1, 2-DICHLORO-TRIFLUOROMETHOXYETHYLENE (FCTFE)2022CN114174250Novel process for industrially synthesizing perfluoromethyl vinyl ether and 2-fluoro-1, 2-dichloro-trifluoromethoxy ethylene2022CN111454122Method for eliminating hydrogen chloride by catalytic cracking of chloralkane2020WO2012/7310PROCESS FOR THE FLUORINATION OF HALOOLEFINS2012
Physical Data
AppearanceColorless, clear and no mechanical impurities
Melting Point, °C Comment (Melting Point)17.5Mol(s) H2O-86.4-84.8-86.5
Boiling Point, °CPressure (Boiling Point), Torr86.684.94714.82186.787.09759.82684.59714.82184.99710.32186.7
Density, g·cm-3Measurement Temperature, °C1.4513229.991.4557724.990.0014470829.990.0014555324.990.0014639419.99
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Adsorption30UiO-38Rate of adsorptioncarbonaceous microspheresRate of adsorptionmagnetic mesoporous FeNi alloy in carbonaceous microspheres-500Rate of adsorptionmagnetic mesoporous FeNi alloy in carbonaceous microspheres-700
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts1Hchloroform-d126.84500Chemical shifts13Cchloroform-d625100.62Chemical shifts13Cacetone25100.62Chemical shifts13Cacetonitrile25100.62Chemical shifts1Hdimethylsulfoxide-d626.85
Description (IR Spectroscopy)ATR-FTIR (attenuated total reflectance Fourier transform infrared spectroscopy), Bands, SpectrumSpectrumSpectrumBands
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Spectrumneat (no solvent)SpectrumethanolSpectrumgasVacuum-UV spectrumexcited state
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Trichloroethylene CAS 79-01-6
ConditionsYieldStage #1: 4-methoxy-phenol With sodium hydride; potassium iodide In tetrahydrofuran; mineral oil at 0℃;Stage #2: Trichloroethylene In tetrahydrofuran; mineral oil at 0 - 40℃; for 14h;96%Stage #1: 4-methoxy-phenol With potassium hydride In tetrahydrofuran Inert atmosphere;Stage #2: Trichloroethylene In tetrahydrofuran at -50 - 20℃; Inert atmosphere;93%Experimental ProcedureTo a stirred solution of 4-methoxyphenol (29) (40.06 g, 0.3227 mol) in THF (650 mL) were added NaH (60% in mineral oil, 25.45 g, 0.6361 mol) and KI (2.741 g, 16.51 mmol) at 0 °C. After the effervescence of hydrogen was completed, trichloroethylene (69.6 mL, 773 mmol) was added, and the mixture was heated to 40 °C. After being stirred for 14 h, the reaction was quenched with saturated NH4Cl aq. at 0 °C and the mixture was filtered through a Celite pad. Then, the filtrate was extracted with EtOAc several times. The combined organic layers were washed with brine, dried over anhydrous MgSO4, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, hexane/EtOAc = 50) to give 30 (67.83 g, 0.3096 mol, 96%from 29) as a colorless oil. 30: IR (neat) n 3104, 3003, 2953, 2927, 2852, 2837, 1630, 1596, 1503, 1463, 1442, 1298, 1275, 1248, 1193, 1162, 1103, 1073, 1036, 833, 793, 730, 695 cm1; 1H NMR (400 MHz, CDCl3) d 3.80 (3H, s), 5.88(1H, s), 6.88 (2H, d, J 9.4 Hz), 7.01 (2H, d, J 9.4 Hz); 13C NMR (100 MHz, CDCl3) d 55.7 (CH3), 102.5 (CH), 114.8 (CH 2), 110.6 (CH 2), 140.8 (C), 147.6 (C), 156.6 (C); FD-HRMS (m/z) calcd for 217.9901, found: 217.9912.
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH315: Causes skin irritation H319: Causes serious eye irritation H336: May cause drowsiness or dizziness H341: Suspected of causing genetic defects H350: May cause cancer H412: Harmful to aquatic life with long lasting effects Precautionary Statement CodesP203, P261, P264, P264+P265, P271, P273, P280, P281, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationUnder room temperature away from lightHS CodeStorageUnder room temperature away from lightShelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight131.389logP2.642HBA0HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)0Rotatable Bond (RotB)0Matching Veber Rules2
Quantitative Results1 of 421Comment (Pharmacological Data)Bioactivities presentReferenceSynthesis of 1,1,1-trifluoroethane by fluorination of 1-chloro-1, 1-difluoroethane2 of 421Comment (Pharmacological Data)Bioactivities presentReferenceAnhydrous, stable, crystalline δ-form of prazosin hydrochloride 3 of 421Comment (Pharmacological Data)Bioactivities presentReference4 of 421Comment (Pharmacological Data)Bioactivities presentReferenceMETHOD FOR THE PRODUCTION OF ESTERS OF POLYALCOHOLS5 of 10 Comment (Pharmacological Data)Bioactivities presentReferenceFINELY DISPERSED EMULSIFIER-FREE SYSTEMS OF THE OIL-IN-WATER AND WATER-IN-OIL TYPE, CONTAINING BORON NITRIDE
Use PatternTrichloroethylene CAS#: 79-01-6 462-08-8 can be usde in metal surface cleaning,clothes dry cleaning,fossil fuel extracting,medicine producing,organic synthesizing,and oil,rubber,resin alkaloids,wax dissolving.
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