1,1,2-trichloroethene

• ChemBase ID: 106226
• Molecular Formular: C2HCl3
• Molecular Mass: 131.38834
• Monoisotopic Mass: 129.91438307
• SMILES: ClC=C(Cl)Cl
• Canonical SMILES: ClC=C(Cl)Cl
• InChI: InChI=1S/C2HCl3/c3-1-2(4)5/h1H
• InChIKey: XSTXAVWGXDQKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloroethene
• IUPAC Traditional name: trichloroethylene; Tri
• Synonyms: Trichloroethylene, ACS; Trichloroethylene, Spectrophotometric Grade; Trichloroethylene; Trichlorothene; Trichloroethene; Trichloroethylene; 1,1,2-Trichloroethene; 1,1-Dichloro-2-Chloroethylene; 1-Chloro-2,2-Dichloroethylene; Acetylene Trichloride; TCe; Trethylene; Triclene; Tre; Trimae; Trilene; Trichloroethylene; TRICHLOROETHYLENE, HPLC/SPECTRO GRADE; TRICHLOROETHYLENE, ACS GRADE; Trichloroethylene, Semiconductor Grade; Trichloroethylene, Electronic Grade; Trichloroethylene, anhydrous; 三氯乙烯,ACS; 三氯乙烯, 光谱级; 三氯乙烯; 三氯代乙烯; 三氯乙烯; 三氯乙烯, 半导体级; 三氯乙烯, 电子级; 三氯乙烯, 无水

Database IDs

• CAS Number: 79-01-6
• EC Number: 201-167-4; 201-61-04
• MDL Number: MFCD00000838
• Beilstein Number: 1736782
• Merck Index: 149639
• PubChem SID: 24863022; 24854565; 162089015; 24855526; 24889449; 24845353; 24872125; 24855130
• PubChem CID: 6575
• CHEBI ID: 16602
• ATC CODE: N01AB05
• CHEMBL: 279816
• Chemspider ID: 13837280
• KEGG ID: C06790
• Unique Ingredient Identifier: 290YE8AR51
• Wikipedia Title: Trichloroethylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1783347
• LogD (pH = 7.4): 2.1783347
• Log P: 2.1783347
• Molar Refractivity: 35.177 cm^3
• Polarizability: 9.912591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.280 g/L in water; ether, ethanol, chloroform; Miscible with ether, alcohol, chloroform
• Apperance: APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -73°C; -84.8 °C(lit.); -85°C
• Boiling Point: 86.7 °C; 86.7 °C(lit.); 87.2°C; 87°C
• Flash Point: None
• Auto Ignition Point: 420 °C; 770 °F
• Density: 1.46; 1.46 g/cm^3 (20 °C); 1.463 g/mL at 25 °C(lit.)
• Refractive Index: 1.476; 1.4777 at 19.8 °C; n20/D 1.476(lit.); n20/D 1.477; n20/D 1.478
• Vapor Pressure: 61 mmHg ( 20 °C)
• Vapor Density: 4.5 (vs air)
• Absorption Wavelength: λ: 278 nm Amax: 1.00; λ: 300 nm Amax: 0.10; λ: 325 nm Amax: 0.08; λ: 350-400 nm Amax: 0.06

Safety Information

• RTECS: KX4550000
• European Hazard Symbols: Toxic (T)
• UN Number: 1710; UN1710
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 45-36/38-52/53-67; 45-36/38-52/53-67-68
• Safety Statements: 53.1-45-61; 53-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Harmful if swallowed or inhaled
• NFPA704:
  

  1

  2
• GHS Hazard statements: H315-H319-H336-H341-H350-H412; H350-H341-H315-H319-H336-H412
• GHS Precautionary statements: P201-P261-P273-P281-P305 + P351 + P338-P308 + P313; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1710 6.1/PG 3

Product Information

• Purity: ≥98.0%; ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.9% (GC); 98%; 99.5% min; 99.5+%; 99+%
• Grade: ACS; ACS reagent; analytical standard; analytical standard, for environmental analysis; anhydrous; HPLC; JIS special grade; puriss. p.a.; purum; reagent grade; SAJ first grade; spectrophotometric grade
• Packaging: ampule of 5000 mg; packaged under Argon in resealable ChemSeal? bottles
• Evaporation Residue: <0.0005%; <0.001%; ≤0.001%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); <0.020% water; ≤0.0001 meq/g Titr. Acid; ≤0.0001 meq/g Titr. acid; ≤0.0003 meq/g Titr. base; ≤0.001% free acid (as HCl); ≤0.003% non-volatile matter; ≤0.005% free alkali (as NaOH); ≤0.01% water; ≤0.02% water; ≤0.02% water (Karl Fischer); free halogens, in accordance; Free halogens, passes test
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; heavy metals (as Pb): ≤1 ppm; heavy metals: ≤1 ppm; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Contains: (stabilized); ~1% 1,2-epoxybutane as inhibitor; 40 ppm diisopropylamine as stabilizer; stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Linear Formula: ClCH=CCl2

DETAILS

Sigma Aldrich - 256420

Packaging
1 L in glass bottle

Sigma Aldrich - 24254

Packaging
1 L in glass bottle

Sigma Aldrich - 251402

Packaging
1, 2, 2.5, 4×4 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 372145

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 437530

Other Notes
Contains free halogens
Packaging
Packaged in poly-coated bottle