hexachloroethane

• ChemBase ID: 127674
• Molecular Formular: C2Cl6
• Molecular Mass: 236.7394
• Monoisotopic Mass: 233.81311608
• SMILES: ClC(Cl)(Cl)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
• InChIKey: VHHHONWQHHHLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachloroethane
• IUPAC Traditional name: hexachloroethane
• Synonyms: Perchloroethane; Hexachloroethane; Hexachloroethane; 全氯乙烷; 六氯乙烷

Database IDs

• CAS Number: 67-72-1
• EC Number: 200-666-4
• MDL Number: MFCD00000799
• Beilstein Number: 1740341
• Merck Index: 144679
• PubChem SID: 162221992; 24851139; 24869897; 24872025
• PubChem CID: 6214
• CHEBI ID: 39227
• CHEMBL: 160929
• Chemspider ID: 5979
• KEGG ID: C19248
• Unique Ingredient Identifier: G30K3QQT4J
• Wikipedia Title: Hexachloroethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.321837
• LogD (pH = 7.4): 3.321837
• Log P: 3.321837
• Molar Refractivity: 41.878 cm^3
• Polarizability: 16.093351 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °C (dec.)(lit.); 185-190°C subl.
• Density: 2.091; 2.091 g/mL at 25 °C; 2.091 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)
• Vapor Density: 8.16 (vs air)

Safety Information

• RTECS: KI4025000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38-40-50/53; 45-51/53
• Safety Statements: 26-37/39-61; 53-20-36-45-57
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351-H410; H350-H411-H401
• GHS Precautionary statements: P261-P273-P281-P305 + P351 + P338-P501; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥95% (AT); 99%
• Grade: analytical standard; technical; VETRANAL™, analytical standard
• Packaging: ampule of 5000 mg
• Linear Formula: Cl3CCCl3

DETAILS

Sigma Aldrich - 185442

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 31715

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 46313

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Alternative to CCl₄ (ozone depleter) as a source of Cl in the chlorodehydroxylation of alcohols in the presence of PPh₃. See also 1,2-Bis(diphenylphosphino)ethane, A11419. Source of Cl, e.g. in reactions of aryllithiums to give the regiospecifically chloro-substituted derivatives: Tetrahedron Lett., 36, 881 (1995).
• In the presence of Dichlorotris(triphenylphosphine)ruthenium(II), L00373, alkenes undergo selective dichlorination; other groups are unaffected: Tetrahedron Lett., 35, 737 (1994).