tetrachlorozirconium

• ChemBase ID: 130255
• Molecular Formular: Cl4Zr
• Molecular Mass: 233.036
• Monoisotopic Mass: 229.78011472
• SMILES: Cl[Zr](Cl)(Cl)Cl
• Canonical SMILES: Cl[Zr](Cl)(Cl)Cl
• InChI: InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4
• InChIKey: DUNKXUFBGCUVQW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorozirconium
• IUPAC Traditional name: zirconium(IV) chloride
• Synonyms: Zirconium(IV) chloride; Tetrachlorozirconium; Zirconium tetrachloride; Zirconium(IV) chloride; 四氯化锆; 氯化锆(IV)

Database IDs

• CAS Number: 10026-11-6
• EC Number: 233-058-2
• MDL Number: MFCD00011306
• Merck Index: 1410174
• PubChem SID: 162224535; 24861912; 24883414; 24852962
• PubChem CID: 24817
• Chemspider ID: 23202
• Wikipedia Title: Zirconium(IV)_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.538
• LogD (pH = 7.4): 2.538
• Log P: 2.538
• Molar Refractivity: 24.5452 cm^3
• Polarizability: 13.704787 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: hydrolysis in water; soluble in alcohol, ether, concentrated HCl
• Apperance: powder; white crystals ; hygroscopic
• Melting Point: 331 °C; 331°C subl.
• Boiling Point: 437 °C (triple point)
• Flash Point: Non-flammable
• Density: 2.8 g/mL at 25 °C(lit.); 2.80 g/cm^3; 2.803
• Vapor Pressure: 1 mmHg ( 190 °C)
• Heat Capacity: 125.38 J K^−1 mol^−1
• Std enthalpy of formation: −980.52 kJ/mol
• Std molar entropy: 181.41 J K^−1 mol^−1
• Transition Temperature: sublimation point 331 °C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: ZH7175000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2503; UN2503
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 14-22-34
• Safety Statements: 26-36/37/39-45; 8-20-26-30-36/37/39-45-60
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• LD50: 1688 mg/kg (oral, rat)
• GHS Hazard statements: H302-H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2503 8/PG 3
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥99.5% trace metals basis; ≥99.9% trace metals basis; 98%, cont. 1-2% hafnium(IV) chloride; 99.99% trace metals basis
• Grade: anhydrous
• Impurities: <50 ppm hafnium
• Linear Formula: ZrCl4

DETAILS

Sigma Aldrich - 357405

Application
For applications in organozirconium chemistry.1Activates pyrrolidines for improved conversion, via a modified Bouveault reaction, to the corresponding α,α-dimethylamines.2
Packaging
10, 100 g in glass bottle

Sigma Aldrich - 647640

Packaging
5, 25 g in ampule

Sigma Aldrich - 221880

Application
Activates pyrrolidines for improved conversion, via a modified Bouveault reaction, to the corresponding α,α-dimethylamines.1
Suitable for nuclear reactor applications.
Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Lewis acid. Promotes the rearrangement of hydroxy sulfones to ketones: J. Chem. Soc., Chem. Commun., 2289 (1994).
• Catalyzes the trans-hydrostannylation of acetylenes with Tri-n-butyltin hydride, A13298: J. Chem. Soc., Chem. Commun., 2405 (1995); J. Org. Chem., 61, 4568 (1996). Allylstannanes also add trans-selectively to acetylenes under similar conditions: J. Chem. Soc., Chem. Commun., 1513 (1996).
• Superior catalyst for the Fries rearrangement of aryl acetates, giving the least hindered ortho-acetyl phenol in high yields at ambient temperatures: Tetrahedron Lett., 37, 7659 (1996).
• In the presence of ZrCl₄, chloromethyl ethers are formed under mild conditions from acid chlorides and trioxane or paraformaldehyde: Tetrahedron Lett., 43, 6317 (2002).
• Highly efficient and reusable catalyst for acetylation of phenols, thiols, amines and alcohols under solvent-free conditions, claimed to be superior to metal triflates: Synlett, 627 (2004).
• For a brief feature on uses of this reagent in synthesis, see: Synlett, 1073 (2003).