Trichloroethylene CAS#: 79-01-6; ChemWhat Code: 1411715

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameTrichloroethylene
IUPAC Name1,1,2-trichloroethene  
Molecular Structure
CAS Registry Number 79-01-6
EINECS Number201-167-4
MDL NumberMFCD00000838
SynonymsTRICHLOROETHYLENE
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 FormulaC2HCl3
Molecular Weight131.38
InChIInChI=1S/C2HCl3/c3-1-2(4)5/h1H
InChI KeyXSTXAVWGXDQKEL-UHFFFAOYSA-N
Canonical SMILESC(=C(Cl)Cl)Cl 
Patent Information
Patent IDTitlePublication Date
WO2022/95625NEW INDUSTRIAL PROCESS FOR MANUFACTURING OF PERFLUORO (METHYL VINYL ETHER) (PFMVE) AND OF 2-FLUORO-1, 2-DICHLORO-TRIFLUOROMETHOXYETHYLENE (FCTFE)2022
CN114174250Novel process for industrially synthesizing perfluoromethyl vinyl ether and 2-fluoro-1, 2-dichloro-trifluoromethoxy ethylene2022
CN111454122Method for eliminating hydrogen chloride by catalytic cracking of chloralkane2020
WO2012/7310PROCESS 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), Torr
86.6
84.94714.821
86.7
87.09759.826
84.59714.821
84.99710.321
86.7
Density, g·cm-3Measurement Temperature, °C
1.4513229.99
1.4557724.99
0.0014470829.99
0.0014555324.99
0.0014639419.99
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Adsorption30UiO-38
Rate of adsorptioncarbonaceous microspheres
Rate of adsorptionmagnetic mesoporous FeNi alloy in carbonaceous microspheres-500
Rate 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), MHz
Chemical shifts1Hchloroform-d126.84500
Chemical shifts13Cchloroform-d625100.62
Chemical shifts13C[(2)H6]acetone25100.62
Chemical shifts13C[D3]acetonitrile25100.62
Chemical shifts1Hdimethylsulfoxide-d626.85
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)
Spectrumneat (no solvent)
Spectrumethanol
Spectrumgas
Vacuum-UV spectrumexcited state

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Trichloroethylene CAS 79-01-6

Route of Synthesis (ROS) of Trichloroethylene CAS 79-01-6

ConditionsYield
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)exclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH315: 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 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 light
HS Code
StorageUnder room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight131.389
logP2.642
HBA0
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)0
Matching Veber Rules2
Quantitative Results
1 of 421Comment (Pharmacological Data)Bioactivities present
ReferenceSynthesis of 1,1,1-trifluoroethane by fluorination of 1-chloro-1, 1-difluoroethane
2 of 421Comment (Pharmacological Data)Bioactivities present
ReferenceAnhydrous, stable, crystalline δ-form of prazosin hydrochloride
3 of 421Comment (Pharmacological Data)Bioactivities present
Reference
4 of 421Comment (Pharmacological Data)Bioactivities present
ReferenceMETHOD FOR THE PRODUCTION OF ESTERS OF POLYALCOHOLS
5 of 10 Comment (Pharmacological Data)Bioactivities present
ReferenceFINELY 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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