Trichloroethylene CAS#: 79-01-6; ChemWhat Code: 1411715
Identification
| Product Name | Trichloroethylene |
| IUPAC Name | 1,1,2-trichloroethene |
| Molecular Structure |  |
| CAS Registry Number | 79-01-6 |
| EINECS Number | 201-167-4 |
| MDL Number | MFCD00000838 |
| Synonyms | TRICHLOROETHYLENE Trichloroethene 79-01-6 1,1,2-Trichloroethene Ethylene trichloride Densinfluat Germalgene Narkosoid Westrosol 1,1,2-Trichloroethylene Acetylene trichloride 1,1-Dichloro-2-chloroethylene Trichlorathane Tricloretene [Italian] HSDB 133 Trichlooretheen [Dutch] Trichloraethen [German] densi nfluat trichloraethylenum pro narcosi EPA Pesticide Chemical Code 081202 UNII-290YE8AR51 Tricloroetileno [INN-Spanish] BRN 1736782 Trichloorethyleen, tri [Dutch] Trichloraethylen, tri [German] Trichlorethylene, tri [French] Trichloroethylenum [INN-Latin] Trichloroethylene (without epichlorohydrin) RCRA waste no. U228 Trichloroethylene [INN:NF] TRICHLOROETHYLENE (13C2) Trichloroethylene [UN1710] [Poison] Trichloroethylene (with epichlorohydrin) NCGC00091202-01 123919-09-5 MFCD00000838 trichloro ethylene .beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-methyl-4-O-(2-methylpentyl)- CAS-79-01-6 Trichloroethene 100 microg/mL in Methanol Trichloroethene 1000 microg/mL in Methanol Trichloroethylene, ACS reagent, >=99.5% trichloroaethylenum Trichlorethylene tri Caswell No 876 Trichloroethene, 9CI TCL (CHRIS Code) SCHEMBL5754 Trichloroethylene, >=99% Eteno, 1,1,2-tricloro- Pesticide Code: 081202 TRICHLOROETHYLENE [MI] 1,1,2-tris(chloranyl)ethene TRICHLOROETHYLENE [FCC] CHEMBL279816 TRICHLOROETHYLENE [HSDB] Trichloroethylene, p.a., 98% Trichloroethylene, LR, >=99% trichloroethylene; trichloroethene N01AB05 TRICHLOROETHYLENE [WHO-DD] Trichloroethylene, Electronic Grade Trichloroethylene Reagent Grade ACS Trichloroethylene [UN1710] [Poison] 1,2,2-Trichloro-1,2,2-trifluoroethane Trichloroethylene, Spectrophotometric Grade Trichloroethylene (without epi_chloro_hydrin) EN300-19443 C06790 Trichloroethylene, SAJ first grade, >=98.0% Trichloroethylene, JIS special grade, >=99.5% Trichloroethylene, puriss. p.a., >=99.5% (GC) BRD-K46435528-001-01-0 Trichloroethylene, spectrophotometric grade, >=99.5% Trichloroethylene, anhydrous, contains 40 ppm diisopropylamine as stabilizer, >=99% Trichloroethylene, Pharmaceutical Secondary Standard; Certified Reference Material Trichloroethylene, reagent grade, >=99.0%, contains ~1% 1,2-epoxybutane as inhibitor Residual Solvent – Trichloroethylene, Pharmaceutical Secondary Standard; |
| Molecular Formula | C2HCl3 |
| Molecular Weight | 131.38 |
| InChI | InChI=1S/C2HCl3/c3-1-2(4)5/h1H |
| InChI Key | XSTXAVWGXDQKEL-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(Cl)Cl)Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2022/95625 | NEW INDUSTRIAL PROCESS FOR MANUFACTURING OF PERFLUORO (METHYL VINYL ETHER) (PFMVE) AND OF 2-FLUORO-1, 2-DICHLORO-TRIFLUOROMETHOXYETHYLENE (FCTFE) | 2022 |
| CN114174250 | Novel process for industrially synthesizing perfluoromethyl vinyl ether and 2-fluoro-1, 2-dichloro-trifluoromethoxy ethylene | 2022 |
| CN111454122 | Method for eliminating hydrogen chloride by catalytic cracking of chloralkane | 2020 |
| WO2012/7310 | PROCESS FOR THE FLUORINATION OF HALOOLEFINS | 2012 |
Physical Data
| Appearance | Colorless, clear and no mechanical impurities |
| Melting Point, °C | Comment (Melting Point) |
| 17.5 | Mol(s) H2O |
| -86.4 | |
| -84.8 | |
| -86.5 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 86.6 | |
| 84.94 | 714.821 |
| 86.7 | |
| 87.09 | 759.826 |
| 84.59 | 714.821 |
| 84.99 | 710.321 |
| 86.7 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 1.45132 | 29.99 |
| 1.45577 | 24.99 |
| 0.00144708 | 29.99 |
| 0.00145553 | 24.99 |
| 0.00146394 | 19.99 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Adsorption | 30 | UiO-38 | |
| Rate of adsorption | carbonaceous microspheres | ||
| Rate of adsorption | magnetic mesoporous FeNi alloy in carbonaceous microspheres-500 | ||
| Rate of adsorption | magnetic mesoporous FeNi alloy in carbonaceous microspheres-700 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 26.84 | 500 |
| Chemical shifts | 13C | chloroform-d6 | 25 | 100.62 |
| Chemical shifts | 13C | [(2)H6]acetone | 25 | 100.62 |
| Chemical shifts | 13C | [D3]acetonitrile | 25 | 100.62 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 26.85 |
| Description (IR Spectroscopy) |
| ATR-FTIR (attenuated total reflectance Fourier transform infrared spectroscopy), Bands, Spectrum |
| Spectrum |
| Spectrum |
| Bands |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | neat (no solvent) | |
| Spectrum | ethanol | |
| Spectrum | gas | |
| Vacuum-UV spectrum | excited state |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Trichloroethylene CAS 79-01-6
| Conditions | Yield |
| Stage #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 Procedure To 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) |   |
| Signal | Danger |
| GHS Hazard Statements | H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350: May cause cancer [Danger Carcinogenicity] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P203, 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
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 131.389 |
| logP | 2.642 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 421 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Synthesis of 1,1,1-trifluoroethane by fluorination of 1-chloro-1, 1-difluoroethane | |
| 2 of 421 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Anhydrous, stable, crystalline δ-form of prazosin hydrochloride | |
| 3 of 421 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | ||
| 4 of 421 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | METHOD FOR THE PRODUCTION OF ESTERS OF POLYALCOHOLS | |
| 5 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | FINELY DISPERSED EMULSIFIER-FREE SYSTEMS OF THE OIL-IN-WATER AND WATER-IN-OIL TYPE, CONTAINING BORON NITRIDE |
| Use Pattern |
| Trichloroethylene 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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